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Add velph-phonopy command #45

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merged 4 commits into from
Dec 9, 2024
Merged

Add velph-phonopy command #45

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d0b7ce0
Add velph-phonopy command
atztogo Dec 9, 2024
7e96636
Add velph-phonopy files
atztogo Dec 9, 2024
28181ac
Fix velph-phonopy-generate
atztogo Dec 9, 2024
007daed
Add test for velph-phonopy-init
atztogo Dec 9, 2024
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2 changes: 1 addition & 1 deletion doc/velph.md
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Original file line number Diff line number Diff line change
Expand Up @@ -208,7 +208,7 @@ source /opt/intel/oneapi/setvars.sh --config="/home/togo/.oneapi-config"
pe = "paris 24"

...
[vasp.phono3py.phonon.scheduler]
[vasp.phonopy.scheduler]
scheduler_template = '''#!/bin/bash
#QSUB2 core 192
#QSUB2 mpi 192
Expand Down
5 changes: 3 additions & 2 deletions src/phelel/velph/cli/__init__.py
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Expand Up @@ -14,10 +14,11 @@ def cmd_root():
from phelel.velph.cli.generate import cmd_generate # noqa F401
from phelel.velph.cli.hints import cmd_hints # noqa F401
from phelel.velph.cli.init import cmd_init # noqa F401
from phelel.velph.cli.phono3py import cmd_phono3py # noqa F401
from phelel.velph.cli.nac import cmd_nac # noqa F401
from phelel.velph.cli.phelel import cmd_phelel # noqa F401
from phelel.velph.cli.phonopy import cmd_phonopy # noqa F401
from phelel.velph.cli.phono3py import cmd_phono3py # noqa F401
from phelel.velph.cli.ph_bands import cmd_ph_bands # noqa F401
from phelel.velph.cli.relax import cmd_relax # noqa F401
from phelel.velph.cli.selfenergy import cmd_selfenergy # noqa F401
from phelel.velph.cli.phelel import cmd_phelel # noqa F401
from phelel.velph.cli.transport import cmd_transport # noqa F401
16 changes: 16 additions & 0 deletions src/phelel/velph/cli/init/__init__.py
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Expand Up @@ -145,6 +145,20 @@
f"(phelel_nosym: bool, default={VelphInitParams.phelel_nosym})"
),
)
@click.option(
"--phonopy-max-num-atoms",
"phonopy_max_num_atoms",
nargs=1,
default=None,
type=int,
help=(
"Determine phonopy supercell dimension so that number of atoms in supercell "
"for phonopy is less than this number if different dimension from "
"that of electron-phonon (phelel) is expected. "
"(phonopy_max_num_atoms: int, "
f"default={VelphInitParams.phono3py_max_num_atoms})"
),
)
@click.option(
"--phono3py-max-num-atoms",
"phono3py_max_num_atoms",
Expand Down Expand Up @@ -246,6 +260,7 @@ def cmd_init(
max_num_atoms: Optional[int],
phelel_dir_name: str,
phelel_nosym: Optional[bool],
phonopy_max_num_atoms: Optional[int],
phono3py_max_num_atoms: Optional[int],
primitive_cell_choice: Optional[str],
project_folder: str,
Expand Down Expand Up @@ -287,6 +302,7 @@ def cmd_init(
"magmom": magmom,
"max_num_atoms": max_num_atoms,
"phelel_nosym": phelel_nosym,
"phonopy_max_num_atoms": phonopy_max_num_atoms,
"phono3py_max_num_atoms": phono3py_max_num_atoms,
"primitive_cell_choice": primitive_cell_choice,
"symmetrize_cell": symmetrize_cell,
Expand Down
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