larch_artemis: larch_artemis.xml annotate

annotate larch_artemis.xml @ 5:7acb53ffb96f draft

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59

author	muon-spectroscopy-computational-project
date	Fri, 23 Aug 2024 13:46:13 +0000
parents	39ab361e6d59
children	d17c5d62802f

rev	line source
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	1 <tool id="larch_artemis" name="Larch Artemis" version="@TOOL_VERSION@+galaxy@WRAPPER_VERSION@" python_template_version="3.5" profile="22.05" license="MIT">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	2 <description>generate Artemis projects from XAFS data</description>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	3 <macros>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	4 <!-- version of underlying tool (PEP 440) -->
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	5 <token name="@TOOL_VERSION@">0.9.80</token>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	6 <!-- version of this tool wrapper (integer) -->
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	7 <token name="@WRAPPER_VERSION@">0</token>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	8 <!-- citation should be updated with every underlying tool version -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	9 <!-- typical fields to update are version, month, year, and doi -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	10 <token name="@TOOL_CITATION@">10.1088/1742-6596/430/1/012007</token>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	11 <import>macros.xml</import>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	12 </macros>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	13 <creator>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	14 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	15 </creator>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	16 <requirements>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	17 <requirement type="package" version="@TOOL_VERSION@">xraylarch</requirement>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	18 <requirement type="package" version="3.5.2">matplotlib</requirement>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	19 <requirement type="package" version="3.0">zip</requirement>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	20 </requirements>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	21 <required_files>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	22 <include type="literal" path="larch_artemis.py"/>
1 84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	23 <include type="literal" path="common.py"/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	24 </required_files>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	25 <command detect_errors="exit_code"><![CDATA[
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	26 unzip '$feff_paths'
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	27 && mkdir report rmr chikr
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	28 #if $execution.execution=="series":
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	29 #if $execution.format.format=="zipped":
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	30 && unzip '$execution.format.prj_file'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	31 && python '${__tool_directory__}/larch_artemis.py' prj '$gds_file' '$sp_file' '$inputs'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	32 #else
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	33 && python '${__tool_directory__}/larch_artemis.py' '$execution.format.prj_file' '$gds_file' '$sp_file' '$inputs'
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	34 #end if
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	35 #elif $execution.execution=="simultaneous":
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	36 && python '${__tool_directory__}/larch_artemis.py' _ '$gds_file' '$sp_file' '$inputs'
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	37 #else
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	38 && python '${__tool_directory__}/larch_artemis.py' '$execution.prj_file' '$gds_file' '$sp_file' '$inputs'
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	39 #end if
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	40 #if $zip_outputs:
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	41 && zip out_zip.zip report/* rmr/* chikr/* >/dev/null
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	42 #end if
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	43 ]]></command>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	44 <configfiles>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	45 <inputs name="inputs" data_style="paths"/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	46 </configfiles>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	47 <inputs>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	48 <conditional name="execution">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	49 <param name="execution" type="select" display="radio" label="Execution mode" help="Whether to execute: on individual Athena projects as parallel jobs, on several projects using a simultaneous fit, or as one job with each project fit occurring in series.">
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	50 <option value="parallel" selected="true">Parallel</option>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	51 <option value="simultaneous">Simultaneous</option>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	52 <option value="series">Series</option>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	53 </param>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	54 <when value="parallel">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	55 <param name="prj_file" type="data" format="prj" label="Athena project file" help="Normalised X-ray Absorption Fine Structure (XAFS) data, in Athena project format. If a collection of files is provided, these will be submitted and executed in parallel."/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	56 </when>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	57 <when value="simultaneous">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	58 <repeat name="simultaneous" title="Simultaneous datasets" min="1" default="1">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	59 <param name="prj_file" type="data" format="prj" label="Athena project files" help="Normalised X-ray Absorption Fine Structure (XAFS) data, in Athena project format. These will be submitted as a single job performing a simultaneous fit."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	60 <repeat name="paths" title="Path IDs to select" min="1" default="1">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	61 <param name="path_id" type="integer" min="1" label="Path ID"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	62 </repeat>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	63 </repeat>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	64 </when>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	65 <when value="series">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	66 <conditional name="format">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	67 <param name="format" type="select" display="radio" label="Data format">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	68 <option value="prj" selected="true">Athena projects (.prj)</option>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	69 <option value="zipped">Zipped</option>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	70 </param>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	71 <when value="prj">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	72 <param name="prj_file" type="data" format="prj" multiple="true" label="Athena project files" help="Normalised X-ray Absorption Fine Structure (XAFS) data, in Athena project format. These will be submitted as a single job working in series, enabling early stopping criteria."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	73 </when>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	74 <when value="zipped">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	75 <param name="prj_file" type="data" format="zip" label="Zipped Athena outputs" help="Normalised X-ray Absorption Fine Structure (XAFS) data, in Athena project format, and zipped. These will be submitted as a single job working in series, enabling early stopping criteria."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	76 </when>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	77 </conditional>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	78 <param name="stop_on_error" type="boolean" label="Stop on error" help="Whether to stop gracefully or continue with subsequent projects if an error is encountered when fitting."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	79 <repeat name="report_criteria" title="Report Criteria">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	80 <param name="variable" type="text" label="Variable" help="Name of the variable of that appears in the statistics or variables sections of the report."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	81 <conditional name="action">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	82 <param name="action" type="select" display="radio" label="Action" help="What to do with the named variable.">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	83 <option value="log" selected="true">Log</option>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	84 <option value="warn">Warn</option>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	85 <option value="stop">Early stopping</option>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	86 </param>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	87 <when value="log"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	88 <when value="warn">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	89 <param name="threshold" type="float" value="0.0" min="0.0" label="Warning threshold" help="In addition to logging, a warning will be printed if the absolute value of this variable goes above this threshold."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	90 </when>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	91 <when value="stop">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	92 <param name="threshold" type="float" value="0.0" min="0.0" label="Early stopping threshold" help="In addition to logging, execution will stop if the absolute value of this variable goes above this threshold."/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	93 </when>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	94 </conditional>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	95 </repeat>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	96 </when>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	97 </conditional>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	98 <param name="feff_paths" type="data" format="zip" label="FEFF paths file" help="Zipped directory of the FEFF paths."/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	99 <param name="gds_file" type="data" format="gds" label="GDS parameters file" help="File defining the fitting parameters as a `guess` (to be varied in the fit), `def` (defined by an expression evaluated throughout fitting) or `set` (evaluated at the start of fitting, then left unchanged)."/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	100 <param name="sp_file" type="data" format="sp" label="SP parameters file" help="File defining the scattering paths."/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	101 <section name="fit_vars" title="Fitting Variables">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	102 <param argument="fitspace" type="select" help="Space in which the fitting is performed.">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	103 <option value="r" selected="true">Real</option>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	104 <option value="k">Unfiltered k-space</option>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	105 <option value="q">Filtered k-space</option>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	106 <option value="w">Wavelet transform</option>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	107 </param>
1 84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	108 <param argument="kmin" type="float" value="0" min="0.0" help="Minimum k value."/>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	109 <param argument="kmax" type="float" value="20" min="0.0" help="Maximum k value."/>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	110 <param argument="kweight" type="float" value="2" help="Exponent for weighting spectra by raising k to this power."/>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	111 <param argument="dk" type="float" value="4" help="Tapering parameter for Fourier Transform window."/>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	112 <param argument="window" type="select" help="Fourier Transform window type.">
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	113 <option value="hanning">Hanning (cosine-squared taper)</option>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	114 <option value="parzen">Parzen (linear taper)</option>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	115 <option value="welch">Welch (quadratic taper)</option>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	116 <option value="gaussian">Gaussian function window</option>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	117 <option value="sine">Sine function window</option>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	118 <option value="kaiser" selected="true">Kaiser-Bessel function-derived window</option>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	119 </param>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	120 <param argument="rmin" type="float" value="0.0" min="0.0" help="Minimum radial distance."/>
84c8e04bc1a1 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	121 <param argument="rmax" type="float" value="10.0" min="0.0" help="Maximum radial distance."/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	122 </section>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	123 <param name="plot_graph" type="boolean" label="Plot graph" help="Whether to plot the data."/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	124 <param name="zip_outputs" type="boolean" label="Zip outputs" help="Whether to zip all outputs into one dataset."/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	125 </inputs>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	126 <outputs>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	127 <data name="out_zip" format="zip" from_work_dir="out_zip.zip" label="Zipped Artemis outputs on ${on_string}">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	128 <filter>zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	129 </data>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	130 <data name="fit_report" format="feffit" from_work_dir="report/fit_report.txt" label="Fit report on ${on_string}">
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	131 <filter>execution["execution"]!="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	132 <filter>not zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	133 </data>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	134 <data name="rmr" format="png" from_work_dir="rmr/rmr.png" label="RMR plot on ${on_string}">
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	135 <filter>execution["execution"]!="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	136 <filter>plot_graph</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	137 <filter>not zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	138 </data>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	139 <data name="chikr" format="png" from_work_dir="chikr/chikr.png" label="ChiKR plot on ${on_string}">
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	140 <filter>execution["execution"]!="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	141 <filter>plot_graph</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	142 <filter>not zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	143 </data>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	144 <collection name="fit_report_collection" format="feffit" type="list" label="Fit reports on ${on_string}">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	145 <discover_datasets pattern="__name_and_ext__" directory="report"/>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	146 <filter>execution["execution"]=="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	147 <filter>not zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	148 </collection>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	149 <collection name="rmr_collection" format="png" type="list" label="RMR plots on ${on_string}">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	150 <discover_datasets pattern="__name_and_ext__" directory="rmr"/>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	151 <filter>execution["execution"]=="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	152 <filter>plot_graph</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	153 <filter>not zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	154 </collection>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	155 <collection name="chikr_collection" format="png" type="list" label="ChiKR plots on ${on_string}">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	156 <discover_datasets pattern="__name_and_ext__" directory="chikr"/>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	157 <filter>execution["execution"]=="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	158 <filter>plot_graph</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	159 <filter>not zip_outputs</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	160 </collection>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	161 <data name="criteria_report" format="csv" from_work_dir="criteria_report.csv" label="Selected criteria from ${on_string}">
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	162 <filter>execution["execution"]=="series"</filter>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	163 <filter>len(execution["report_criteria"])>0</filter>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	164 </data>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	165 </outputs>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	166 <tests>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	167 <!-- Parallel, no plot -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	168 <test expect_num_outputs="1">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	169 <param name="execution" value="parallel"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	170 <param name="prj_file" value="test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	171 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	172 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	173 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	174 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	175 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	176 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	177 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	178 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	179 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	180 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	181 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	182 <output name="fit_report" file="fit_report.txt" compare="re_match"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	183 </test>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	184 <!-- Parallel, plot -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	185 <test expect_num_outputs="3">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	186 <param name="execution" value="parallel"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	187 <param name="prj_file" value="test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	188 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	189 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	190 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	191 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	192 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	193 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	194 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	195 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	196 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	197 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	198 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	199 <param name="plot_graph" value="true"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	200 <output name="fit_report" file="fit_report.txt" compare="re_match"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	201 <output name="rmr">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	202 <assert_contents>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	203 <has_size value="50000" delta="10000"/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	204 </assert_contents>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	205 </output>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	206 <output name="chikr">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	207 <assert_contents>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	208 <has_size value="70000" delta="10000"/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	209 </assert_contents>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	210 </output>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	211 </test>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	212 <!-- Series, no plot -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	213 <test expect_num_outputs="1">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	214 <param name="execution" value="series"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	215 <param name="prj_file" value="test.prj,test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	216 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	217 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	218 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	219 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	220 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	221 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	222 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	223 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	224 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	225 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	226 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	227 <output_collection name="fit_report_collection" type="list" count="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	228 </test>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	229 <!-- Series, plot -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	230 <test expect_num_outputs="3">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	231 <param name="execution" value="series"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	232 <param name="prj_file" value="test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	233 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	234 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	235 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	236 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	237 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	238 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	239 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	240 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	241 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	242 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	243 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	244 <param name="plot_graph" value="true"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	245 <output_collection name="fit_report_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	246 <output_collection name="rmr_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	247 <output_collection name="chikr_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	248 </test>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	249 <!-- Series, plot, continue on error -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	250 <!-- NB: Using NaNs to force an error now causes an error at an earlier stage where it is not caught, so cannot use these tests -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	251 <!-- <test expect_num_outputs="3">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	252 <param name="execution" value="series"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	253 <param name="prj_file" value="NaN.binary,test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	254 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	255 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	256 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	257 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	258 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	259 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	260 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	261 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	262 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	263 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	264 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	265 <param name="plot_graph" value="true"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	266 <output_collection name="fit_report_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	267 <output_collection name="rmr_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	268 <output_collection name="chikr_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	269 </test> -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	270 <!-- Series, plot, stop on error -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	271 <!-- NB: Using NaNs to force an error now causes an error at an earlier stage where it is not caught, so cannot use these tests -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	272 <!-- <test expect_num_outputs="3">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	273 <param name="execution" value="series"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	274 <param name="prj_file" value="NaN.binary,test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	275 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	276 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	277 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	278 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	279 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	280 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	281 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	282 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	283 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	284 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	285 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	286 <param name="plot_graph" value="true"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	287 <output_collection name="fit_report_collection" type="list" count="0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	288 <output_collection name="rmr_collection" type="list" count="0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	289 <output_collection name="chikr_collection" type="list" count="0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	290 </test> -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	291 <!-- Series, early stopping -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	292 <test expect_num_outputs="2">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	293 <param name="execution" value="series"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	294 <param name="prj_file" value="test.prj,test.prj"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	295 <param name="variable" value="rfactor"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	296 <param name="action" value="stop"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	297 <param name="variable" value="alpha"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	298 <param name="action" value="log"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	299 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	300 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	301 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	302 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	303 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	304 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	305 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	306 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	307 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	308 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	309 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	310 <output_collection name="fit_report_collection" type="list" count="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	311 <output name="criteria_report" file="criteria_report.csv" compare="re_match"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	312 </test>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	313 <!-- Zipped -->
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	314 <test expect_num_outputs="1">
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	315 <param name="execution" value="series"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	316 <param name="format" value="zipped"/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	317 <param name="prj_file" value="test.zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	318 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	319 <param name="gds_file" value="gds.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	320 <param name="sp_file" value="sp.csv"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	321 <param name="fitspace" value="r"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	322 <param name="kmin" value="3"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	323 <param name="kmax" value="14"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	324 <param name="kweight" value="2"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	325 <param name="dk" value="1"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	326 <param name="window" value="hanning"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	327 <param name="rmin" value="1.4"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	328 <param name="rmax" value="3.0"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	329 <param name="plot_graph" value="true"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	330 <param name="zip_outputs" value="true"/>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	331 <output name="out_zip">
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	332 <assert_contents>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	333 <has_size value="250000" delta="10000"/>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	334 </assert_contents>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	335 </output>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	336 </test>
4 39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	337 <!-- 7: Zipped numerical sort -->
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	338 <test expect_num_outputs="2">
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	339 <param name="execution" value="series"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	340 <param name="format" value="zipped"/>
4 39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	341 <param name="prj_file" value="numeric_sort.zip"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	342 <param name="variable" value="rfactor"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	343 <param name="action" value="log"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	344 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	345 <param name="gds_file" value="gds.csv"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	346 <param name="sp_file" value="sp.csv"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	347 <param name="fitspace" value="r"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	348 <param name="kmin" value="3"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	349 <param name="kmax" value="14"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	350 <param name="kweight" value="2"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	351 <param name="dk" value="1"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	352 <param name="window" value="hanning"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	353 <param name="rmin" value="1.4"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	354 <param name="rmax" value="3.0"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	355 <output_collection name="fit_report_collection" type="list" count="3"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	356 <output name="criteria_report" file="numeric_sort_criteria_report.csv" compare="re_match"/>
39ab361e6d59 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 3 diff changeset	357 </test>
5 7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	358 <!-- 8: Simultaneous -->
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	359 <test expect_num_outputs="1">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	360 <param name="execution" value="simultaneous"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	361 <repeat name="simultaneous">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	362 <param name="prj_file" value="test.prj"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	363 <repeat name="paths">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	364 <param name="path_id" value="1"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	365 <param name="path_id" value="2"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	366 <param name="path_id" value="3"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	367 <param name="path_id" value="4"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	368 </repeat>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	369 </repeat>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	370 <repeat name="simultaneous">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	371 <param name="prj_file" value="test.prj"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	372 <repeat name="paths">
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	373 <param name="path_id" value="1"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	374 <param name="path_id" value="2"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	375 <param name="path_id" value="3"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	376 <param name="path_id" value="4"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	377 </repeat>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	378 </repeat>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	379 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	380 <param name="gds_file" value="gds.csv"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	381 <param name="sp_file" value="sp.csv"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	382 <param name="fitspace" value="r"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	383 <param name="kmin" value="3"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	384 <param name="kmax" value="14"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	385 <param name="kweight" value="2"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	386 <param name="dk" value="1"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	387 <param name="window" value="hanning"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	388 <param name="rmin" value="1.4"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	389 <param name="rmax" value="3.0"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	390 <output name="fit_report" file="fit_report.txt" compare="re_match"/>
7acb53ffb96f planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 4814f53888643f1d3667789050914675fffb7d59 muon-spectroscopy-computational-project parents: 4 diff changeset	391 </test>
0 2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	392 </tests>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	393 <help><![CDATA[
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	394 Using Larch, perform fitting on an Athena project file, originally from the input X-ray Absorption Fine Structure (XAFS) data file.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	395
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	396 Optionally, plot the xμ data along with RMR and ChiKR plots for visual inspection of the fit.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	397
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	398 By default, if multiple files or a collection is provided then these jobs will be executed independently, in parallel.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	399
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	400 Alternatively, series execution will submit a single job with each file being executed in order as part of the job.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	401 A single zip file containing multiple Athena projects can also be extracted and run in series.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	402 If a fit is unsuccessful and results in an error, the job can either be stopped there or the fit attempted for the remaining projects.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	403 Criteria of interest from each individual report can be collected and logged.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	404 Additionally, thresholds can be set, with either warnings being printed or the job stopping early if these are exceeded by the criteria of interest.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	405 Parameters in both the "Statistics" and "Variables" sections of the report are supported.
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	406 ]]></help>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	407 <citations>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	408 <citation type="doi">@TOOL_CITATION@</citation>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	409 <citation type="doi">10.1107/S0909049505012719</citation>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	410 </citations>
2752b2dd7ad6 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	411 </tool>

Mercurial > repos > muon-spectroscopy-computational-project > larch_artemis

annotate larch_artemis.xml @ 5:7acb53ffb96f draft