Mercurial > repos > muon-spectroscopy-computational-project > larch_athena
changeset 7:351f2cce19d1 draft
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 4814f53888643f1d3667789050914675fffb7d59
author | muon-spectroscopy-computational-project |
---|---|
date | Fri, 23 Aug 2024 14:10:30 +0000 |
parents | 30cdfd70f28d |
children | 6e94ae7d1ca1 |
files | common.py larch_athena.xml |
diffstat | 2 files changed, 13 insertions(+), 9 deletions(-) [+] |
line wrap: on
line diff
--- a/common.py Mon Jun 17 13:54:39 2024 +0000 +++ b/common.py Fri Aug 23 14:10:30 2024 +0000 @@ -11,8 +11,6 @@ group_keys = list(athena_group.keys()) if key is None: key = group_keys[0] - else: - key = key.replace("-", "_") try: return extract_athenagroup(athena_group.groups[key]) @@ -20,7 +18,7 @@ raise KeyError(f"{key} not in {group_keys}") from e -def read_all_groups(dat_file: str, key: str = None) -> "dict[str, Group]": +def read_all_groups(dat_file: str) -> "dict[str, Group]": # Cannot rely on do_ABC as _larch is None athena_group = read_athena( dat_file, @@ -40,14 +38,20 @@ def read_group(dat_file: str, key: str = None): + if key: + match_ = key.replace(" ", "_").replace("-", "_").replace(".", "_") + else: + match_ = None + # Cannot rely on do_ABC as _larch is None athena_group = read_athena( dat_file, + match=match_, do_preedge=False, do_bkg=False, do_fft=False, ) - group = get_group(athena_group, key) + group = get_group(athena_group, match_) pre_edge_with_defaults(group=group) xftf_with_defaults(group=group) return group
--- a/larch_athena.xml Mon Jun 17 13:54:39 2024 +0000 +++ b/larch_athena.xml Fri Aug 23 14:10:30 2024 +0000 @@ -2,9 +2,9 @@ <description>generate Athena projects from XAFS data</description> <macros> <!-- version of underlying tool (PEP 440) --> - <token name="@TOOL_VERSION@">0.9.75</token> + <token name="@TOOL_VERSION@">0.9.80</token> <!-- version of this tool wrapper (integer) --> - <token name="@WRAPPER_VERSION@">2</token> + <token name="@WRAPPER_VERSION@">0</token> <!-- citation should be updated with every underlying tool version --> <!-- typical fields to update are version, month, year, and doi --> <token name="@TOOL_CITATION@">10.1088/1742-6596/430/1/012007</token> @@ -286,7 +286,7 @@ </output> <output name="plot"> <assert_contents> - <has_size value="138100" delta="100"/> + <has_size value="141000" delta="1000"/> </assert_contents> </output> </test> @@ -335,7 +335,7 @@ </output> <output name="plot"> <assert_contents> - <has_size value="137700" delta="100"/> + <has_size value="138000" delta="1000"/> </assert_contents> </output> </test> @@ -396,7 +396,7 @@ </output> <output name="plot"> <assert_contents> - <has_size value="145700" delta="100"/> + <has_size value="150000" delta="1000"/> </assert_contents> </output> </test>