Add new functions/methods to featurize module #330
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Hi @JaGeo, there seems to be some issue with coverage artificats not being generated and uploaded in CI, I have not been able to pinpoint the cause yet. Will check again in detail tomorrow. Leaving this as a comment only for my reference here. |
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Could be simply bug associated with a new release of pytest today. Will have to check downgrading it |
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@naik-aakash sure. Don't worry! |
issue was with upload artificats update ignoring hidden files from being uploaded. It should be fixed now in PR #331 |
naik-aakash
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Co-authored-by: Christina Ertural <[email protected]>
Co-authored-by: Christina Ertural <[email protected]>
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Hi @JaGeo , I think this PR could be merged now |
kaueltzen
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kaueltzen
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Maybe a warning if POSCAR is parsed anywhere would be the most elegant way?
| help='path to structure file. Default is "POSCAR". ' | ||
| help='path to structure file. Default is "CONTCAR". ' | ||
| 'Can also read "POSCAR.lobster" file or any ' | ||
| 'suitable file format supported by pymatgen "Structure.from_file" method.', |
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I would add a warning in the doc here that translations might be inconsistent with LOBSTER if POSCAR or other structure formats derived from POSCAR are used. And / or a warning is raised if POSCAR is parsed.
src/lobsterpy/cli.py
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| help=( | ||
| "Deliver a text description of the LOBSTER calc quality analysis. " | ||
| "Mandatory required files: POSCAR, POTCAR, lobsterout, lobsterin. " | ||
| "Mandatory required files: CONTCAR, POTCAR, lobsterout, lobsterin. " |
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Would change it to "CONTCAR or other structure file compatible with --file-structure"
src/lobsterpy/featurize/utils.py
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| :return: path to structure file | ||
| """ | ||
| for filename in ["POSCAR", "POSCAR.lobster", "POSCAR.lobster.vasp"]: | ||
| for filename in ["CONTCAR", "POSCAR.lobster", "POSCAR.lobster.vasp"]: |
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add "POSCAR" as last option?
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Makes sense, yes
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| With LobsterPy, these intricate details are handled with a single command. We need the standard VASP input files, i.e. | ||
| ``INCAR, KPOINTS, POTCAR and POSCAR`` in the calculation directory. Once you have these files, one needs to run the following command: | ||
| ``INCAR, KPOINTS, POTCAR and CONTCAR`` in the calculation directory. Once you have these files, one needs to run the following command: |
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This needs to be adapted in the other .rst files as well, e.g. descriptionquality.rst
… POSCAR to list of possible files in structure path of featurize
Head branch was pushed to by a user without write access
…aturize utils, minor docstring updates.
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Closes #329
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