stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
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Inconsistent Phonon README/file naming #158

Closed ElliottKasoar closed 5 months ago

ElliottKasoar commented 5 months ago

The current README lists this command and set of output files

janus phonons --struct tests/data/NaCl.cif --supercell 2x2x2 --minimize --arch mace_mp --calc-kwargs "{'model' : 'small'}"

This will save the Phonopy parameters, including displacements and force constants, to NaCl-params.yml, and the calculated band structure to NaCl-auto-band.yml, in addition to generating a log file, phonons.log, and summary of inputs, phonons_summary.yml.

However, when I run this command get NaCl-phonopy.yml and NaCl-force_constants.hdf5 instead of NaCl-params.yml and NaCl-auto-band.yml.

Similarly for the second example:

janus phonons --struct tests/data/NaCl.cif --supercell 2x3x4 --dos --pdos --thermal --temp-start 0 --temp-end 300 --temp-step 50

This will create additional output files: NaCl-cv.dat for the thermal properties (heat capacity, entropy, and free energy) between 0K and 300K, NaCl-dos.dat for the DOS, and NaCl-pdos.dat for the PDOS.

I get NaCl-thermal.dat instead of NaCl-cv.dat

alinelena commented 5 months ago

shall be thermal since that file constains more than CV

alinelena commented 5 months ago

also without --band shall not generate a dos. there is another pr open to add extra info we can fix it in there.