[WIP] Add PheasyCalc class for higher order phonon calculations
#65
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rul048
changed the title
PheasyCalc class for higher order phonon calculations
rul048
changed the title
PheasyCalc class for higher order phonon calculationsPheasyCalc class for higher order phonon calculations
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@rul048 You will take charge of reviewing PRs. But for now, I will be the one to merge them. |
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@rul048 When are you going to review this? Are you actually interested in maintaining matcalc? |
Signed-off-by: Runze Liu <[email protected]>
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| A class for phonon, higher-order force constants and thermal property calculations using pheasy. | ||
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| The `PhononCalc` class extends the `PropCalc` class to provide |
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Here should be PheasyCalc not PhononCalc.
| if i apply it and will give a huge error in force calculation""" | ||
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| # sga = SpacegroupAnalyzer(structure, symprec=self.symprec) | ||
| # structure_in = sga.get_primitive_standard_structure() |
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If the commented out codes here are not needed, we could remove them.
| self.supercell_matrix = np.array(transformation.transformation_matrix.transpose().tolist()) | ||
| # transfer it to array | ||
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| # self.supercell_matrix = supercell.lattice.matrix |
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Same as above. If the commented out codes here are not needed, we could remove them.
| subprocess.call(pheasy_cmd_1, shell=True) | ||
| subprocess.call(pheasy_cmd_2, shell=True) | ||
| subprocess.call(pheasy_cmd_3, shell=True) | ||
| subprocess.call(pheasy_cmd_4, shell=True) |
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I recommend not using (plenty of) command lines internally unless necessary. If unavoidable, please give the command a clear and descriptive name that reflects its purpose.
using alamode to calculate force constants
alamode for higher order
3 participants
Summary
Major changes:
Todos
If this is work in progress, what else needs to be done?
Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: