Mercurial > repos > muon-spectroscopy-computational-project > pm_yaml_config
comparison muon_macros.xml @ 2:2d9b2ffec9d5 draft
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_yaml_config commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Fri, 03 Feb 2023 15:40:12 +0000 |
| parents | |
| children | 03f4f2aaa91c |
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| 1:6f271bc31aa8 | 2:2d9b2ffec9d5 |
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| 1 <macros> | |
| 2 <xml name="dftb_set"> | |
| 3 <param type="select" name="dftb_set" value="3ob-3-1" display="radio" label="DFTB parameter set" help="The parameter set to use for DFTB+. Currently supported are: 3ob-3-1 and pbc-0-3. See help section at the bottom of the page for details."> | |
| 4 <option value="3ob-3-1">3ob-3-1</option> | |
| 5 <option value="pbc-0-3">pbc-0-3</option> | |
| 6 </param> | |
| 7 </xml> | |
| 8 <xml name="dftb+"> | |
| 9 <expand macro="dftb_set"/> | |
| 10 <param type="boolean" name="dftb_pbc" label="Use periodic boundary conditions" help="Whether to turn on periodic boundary conditions in DFTB+." checked="true"/> | |
| 11 </xml> | |
| 12 <xml name="dftb_optionals"> | |
| 13 <param type="text" argument="dftb_optionals" value="[]" optional="true" label="DFTB optional files" help="Additional optional json files to activate for DFTBArgs (for example, dftd3.json will use DFTD3 dispersion forces for 3ob-3-1 if DFTB+ has been compiled to support them)."/> | |
| 14 </xml> | |
| 15 <xml name="k_points_grid"> | |
| 16 <param type="text" argument="k_points_grid" value="[1,1,1]" label="K-points grid" help="List of three integer k-points. Default is [1,1,1]."> | |
| 17 <validator type="regex" message="Input should only contain whitespace, '[', ']', ',' and digits.">^[\s\d,\[\]]+$</validator> | |
| 18 </param> | |
| 19 </xml> | |
| 20 </macros> |