larch_athena: common.py annotate

annotate common.py @ 6:30cdfd70f28d draft

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798

author	muon-spectroscopy-computational-project
date	Mon, 17 Jun 2024 13:54:39 +0000
parents	a0d3b0fe0fa3
children	351f2cce19d1

rev	line source
6 30cdfd70f28d planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 4 diff changeset	1 import re
0 ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	2 from typing import Iterable
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	3
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	4 from larch.io import extract_athenagroup, read_athena
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	5 from larch.io.athena_project import AthenaGroup
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	6 from larch.symboltable import Group
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	7 from larch.xafs import autobk, pre_edge, xftf
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	8
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	9
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	10 def get_group(athena_group: AthenaGroup, key: str = None) -> Group:
4 a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	11 group_keys = list(athena_group.keys())
0 ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	12 if key is None:
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	13 key = group_keys[0]
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	14 else:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	15 key = key.replace("-", "_")
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	16
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	17 try:
4 a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	18 return extract_athenagroup(athena_group.groups[key])
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	19 except KeyError as e:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	20 raise KeyError(f"{key} not in {group_keys}") from e
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	21
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	22
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	23 def read_all_groups(dat_file: str, key: str = None) -> "dict[str, Group]":
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	24 # Cannot rely on do_ABC as _larch is None
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	25 athena_group = read_athena(
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	26 dat_file,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	27 do_preedge=False,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	28 do_bkg=False,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	29 do_fft=False,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	30 )
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	31 all_groups = {}
4 a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	32 for key in athena_group.keys():
2 a1e26990131c planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 0f66842e802430e887d1c6cb7be1cc5436408fd2 muon-spectroscopy-computational-project parents: 1 diff changeset	33 print(f"\nExtracting group {key}")
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	34 group = get_group(athena_group, key)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	35 pre_edge_with_defaults(group=group)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	36 xftf_with_defaults(group=group)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	37 all_groups[key] = group
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	38
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	39 return all_groups
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	40
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	41
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	42 def read_group(dat_file: str, key: str = None):
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	43 # Cannot rely on do_ABC as _larch is None
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	44 athena_group = read_athena(
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	45 dat_file,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	46 do_preedge=False,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	47 do_bkg=False,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	48 do_fft=False,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	49 )
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	50 group = get_group(athena_group, key)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	51 pre_edge_with_defaults(group=group)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	52 xftf_with_defaults(group=group)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	53 return group
0 ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	54
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	55
4 a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	56 def pre_edge_with_defaults(
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	57 group: Group, settings: dict = None, ref_channel: str = None
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	58 ):
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	59 merged_settings = {}
4 a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	60 if ref_channel is not None:
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	61 print(f"Performing pre-edge with reference channel {ref_channel}")
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	62 ref = getattr(group, ref_channel.lower())
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	63 group.e0 = None
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	64 pre_edge(energy=group.energy, mu=ref, group=group)
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	65 bkg_parameters = group.pre_edge_details
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	66 else:
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	67 try:
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	68 bkg_parameters = group.athena_params.bkg
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	69 except AttributeError as e:
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	70 print(f"Cannot load group.athena_params.bkg from group:\n{e}")
a0d3b0fe0fa3 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 3fe6078868efd0fcea0fb5eea8dcd4b152d9c0a8 muon-spectroscopy-computational-project parents: 3 diff changeset	71 bkg_parameters = None
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	72
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	73 keys = (
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	74 ("e0", "e0", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	75 ("pre1", "pre1", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	76 ("pre2", "pre2", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	77 ("norm1", "nor1", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	78 ("norm2", "nor2", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	79 ("nnorm", "nnorm", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	80 ("make_flat", "flatten", None),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	81 ("step", "step", None),
2 a1e26990131c planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 0f66842e802430e887d1c6cb7be1cc5436408fd2 muon-spectroscopy-computational-project parents: 1 diff changeset	82 ("nvict", "nvict", None),
0 ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	83 )
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	84 for key, parameters_key, default in keys:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	85 extract_attribute(
3 82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	86 merged_settings=merged_settings,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	87 key=key,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	88 parameters_group=bkg_parameters,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	89 parameters_key=parameters_key,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	90 default=default,
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	91 )
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	92
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	93 if settings:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	94 for k, v in settings.items():
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	95 if k == "nvict":
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	96 print(
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	97 "WARNING: `nvict` can be used for pre-edge but is not "
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	98 "saved to file, so value used will not be accessible in "
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	99 "future operations using this Athena .prj"
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	100 )
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	101 merged_settings[k] = v
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	102
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	103 print(f"Pre-edge normalization with {merged_settings}")
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	104 try:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	105 pre_edge(group, **merged_settings)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	106 except Warning as e:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	107 raise Warning(
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	108 "Unable to perform pre-edge fitting with:\n\n"
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	109 f"energy:\n{group.energy}\n\nmu:{group.mu}\n\n"
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	110 "Consider checking the correct columns have been extracted"
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	111 ) from e
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	112 autobk(group, pre_edge_kws=merged_settings)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	113
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	114
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	115 def xftf_with_defaults(group: Group, settings: dict = None):
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	116 merged_settings = {}
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	117 try:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	118 fft_parameters = group.athena_params.fft
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	119 except AttributeError as e:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	120 print(f"Cannot load group.athena_params.fft from group:\n{e}")
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	121 fft_parameters = None
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	122
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	123 keys = (
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	124 ("kmin", "kmin", 0),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	125 ("kmax", "kmax", 20),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	126 ("dk", "dk", 1),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	127 ("kweight", "kw", 2),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	128 ("kweight", "kweight", 2),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	129 ("window", "kwindow", "kaiser"),
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	130 )
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	131 for key, parameters_key, default in keys:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	132 extract_attribute(
3 82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	133 merged_settings=merged_settings,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	134 key=key,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	135 parameters_group=fft_parameters,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	136 parameters_key=parameters_key,
82e9dd980916 planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit d4c7e090dc5c94395d7e1574845ac2c76f2e4f5f muon-spectroscopy-computational-project parents: 2 diff changeset	137 default=default,
1 2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	138 )
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	139
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	140 if settings:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	141 for k, v in settings.items():
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	142 merged_settings[k] = v
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	143
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	144 print(f"XFTF with {merged_settings}")
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	145 xftf(group, **merged_settings)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	146 xftf_details = Group()
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	147 setattr(xftf_details, "call_args", merged_settings)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	148 group.xftf_details = xftf_details
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	149
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	150
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	151 def extract_attribute(
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	152 merged_settings: dict,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	153 key: str,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	154 parameters_group: Group,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	155 parameters_key: str,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	156 default: "str\|int" = None,
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	157 ):
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	158 if parameters_group is not None:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	159 try:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	160 merged_settings[key] = getattr(parameters_group, parameters_key)
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	161 return
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	162 except AttributeError:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	163 pass
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	164
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	165 if default is not None:
2b3115342fef planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 1cf6d7160497ba58fe16a51f00d088a20934eba6 muon-spectroscopy-computational-project parents: 0 diff changeset	166 merged_settings[key] = default
0 ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	167
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	168
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	169 def read_groups(dat_files: "list[str]", key: str = None) -> Iterable[Group]:
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	170 for dat_file in dat_files:
ae2f265ecf8e planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 5be486890442dedfb327289d597e1c8110240735 muon-spectroscopy-computational-project parents: diff changeset	171 yield read_group(dat_file=dat_file, key=key)
6 30cdfd70f28d planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 4 diff changeset	172
30cdfd70f28d planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 4 diff changeset	173
30cdfd70f28d planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 4 diff changeset	174 def sorting_key(filename: str) -> str:
30cdfd70f28d planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_athena commit 71cee2ed96b69a2e78a1eb3dadbd2e81bf332798 muon-spectroscopy-computational-project parents: 4 diff changeset	175 return re.findall(r"\d+", filename)[-1]

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

annotate common.py @ 6:30cdfd70f28d draft