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

comparison larch_artemis.xml @ 6:d17c5d62802f draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit be7fc75b35a77b50a588575ca0749c43f8fd7cf5
author muon-spectroscopy-computational-project
date Fri, 23 Aug 2024 16:44:13 +0000
parents 7acb53ffb96f
children e0407f36fcea
comparison
equal deleted inserted replaced
5:7acb53ffb96f 6:d17c5d62802f
2 <description>generate Artemis projects from XAFS data</description> 2 <description>generate Artemis projects from XAFS data</description>
3 <macros> 3 <macros>
4 <!-- version of underlying tool (PEP 440) --> 4 <!-- version of underlying tool (PEP 440) -->
5 <token name="@TOOL_VERSION@">0.9.80</token> 5 <token name="@TOOL_VERSION@">0.9.80</token>
6 <!-- version of this tool wrapper (integer) --> 6 <!-- version of this tool wrapper (integer) -->
7 <token name="@WRAPPER_VERSION@">0</token> 7 <token name="@WRAPPER_VERSION@">1</token>
8 <!-- citation should be updated with every underlying tool version --> 8 <!-- citation should be updated with every underlying tool version -->
9 <!-- typical fields to update are version, month, year, and doi --> 9 <!-- typical fields to update are version, month, year, and doi -->
10 <token name="@TOOL_CITATION@">10.1088/1742-6596/430/1/012007</token> 10 <token name="@TOOL_CITATION@">10.1088/1742-6596/430/1/012007</token>
11 <import>macros.xml</import>
12 </macros> 11 </macros>
13 <creator> 12 <creator>
14 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/> 13 <person givenName="Patrick" familyName="Austin" url="https://github.com/patrick-austin" identifier="https://orcid.org/0000-0002-6279-7823"/>
15 </creator> 14 </creator>
16 <requirements> 15 <requirements>
56 </when> 55 </when>
57 <when value="simultaneous"> 56 <when value="simultaneous">
58 <repeat name="simultaneous" title="Simultaneous datasets" min="1" default="1"> 57 <repeat name="simultaneous" title="Simultaneous datasets" min="1" default="1">
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."/> 58 <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."/>
60 <repeat name="paths" title="Path IDs to select" min="1" default="1"> 59 <repeat name="paths" title="Path IDs to select" min="1" default="1">
61 <param name="path_id" type="integer" min="1" label="Path ID"/> 60 <param name="path_id" type="integer" value="1" min="1" label="Path ID"/>
62 </repeat> 61 </repeat>
63 </repeat> 62 </repeat>
64 </when> 63 </when>
65 <when value="series"> 64 <when value="series">
66 <conditional name="format"> 65 <conditional name="format">
360 <param name="execution" value="simultaneous"/> 359 <param name="execution" value="simultaneous"/>
361 <repeat name="simultaneous"> 360 <repeat name="simultaneous">
362 <param name="prj_file" value="test.prj"/> 361 <param name="prj_file" value="test.prj"/>
363 <repeat name="paths"> 362 <repeat name="paths">
364 <param name="path_id" value="1"/> 363 <param name="path_id" value="1"/>
364 </repeat>
365 <repeat name="paths">
365 <param name="path_id" value="2"/> 366 <param name="path_id" value="2"/>
367 </repeat>
368 <repeat name="paths">
366 <param name="path_id" value="3"/> 369 <param name="path_id" value="3"/>
370 </repeat>
371 <repeat name="paths">
367 <param name="path_id" value="4"/> 372 <param name="path_id" value="4"/>
368 </repeat> 373 </repeat>
369 </repeat> 374 </repeat>
370 <repeat name="simultaneous"> 375 <repeat name="simultaneous">
371 <param name="prj_file" value="test.prj"/> 376 <param name="prj_file" value="test.prj"/>
372 <repeat name="paths"> 377 <repeat name="paths">
373 <param name="path_id" value="1"/> 378 <param name="path_id" value="1"/>
379 </repeat>
380 <repeat name="paths">
374 <param name="path_id" value="2"/> 381 <param name="path_id" value="2"/>
382 </repeat>
383 <repeat name="paths">
375 <param name="path_id" value="3"/> 384 <param name="path_id" value="3"/>
385 </repeat>
386 <repeat name="paths">
376 <param name="path_id" value="4"/> 387 <param name="path_id" value="4"/>
377 </repeat> 388 </repeat>
378 </repeat> 389 </repeat>
379 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/> 390 <param name="feff_paths" value="[FEFF_paths_of_test.inp].zip"/>
380 <param name="gds_file" value="gds.csv"/> 391 <param name="gds_file" value="gds.csv"/>
385 <param name="kweight" value="2"/> 396 <param name="kweight" value="2"/>
386 <param name="dk" value="1"/> 397 <param name="dk" value="1"/>
387 <param name="window" value="hanning"/> 398 <param name="window" value="hanning"/>
388 <param name="rmin" value="1.4"/> 399 <param name="rmin" value="1.4"/>
389 <param name="rmax" value="3.0"/> 400 <param name="rmax" value="3.0"/>
390 <output name="fit_report" file="fit_report.txt" compare="re_match"/> 401 <output name="fit_report" file="fit_report_simultaneous.txt" compare="re_match"/>
391 </test> 402 </test>
392 </tests> 403 </tests>
393 <help><![CDATA[ 404 <help><![CDATA[
394 Using Larch, perform fitting on an Athena project file, originally from the input X-ray Absorption Fine Structure (XAFS) data file. 405 Using Larch, perform fitting on an Athena project file, originally from the input X-ray Absorption Fine Structure (XAFS) data file.
395 406