diff --git a/src/phelel/velph/cli/__init__.py b/src/phelel/velph/cli/__init__.py index ca7b3bf..37b759c 100644 --- a/src/phelel/velph/cli/__init__.py +++ b/src/phelel/velph/cli/__init__.py @@ -19,5 +19,5 @@ def cmd_root(): 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.supercell import cmd_supercell # noqa F401 +from phelel.velph.cli.phelel import cmd_phelel # noqa F401 from phelel.velph.cli.transport import cmd_transport # noqa F401 diff --git a/src/phelel/velph/cli/init/__init__.py b/src/phelel/velph/cli/init/__init__.py index cea6898..063a310 100644 --- a/src/phelel/velph/cli/init/__init__.py +++ b/src/phelel/velph/cli/init/__init__.py @@ -125,6 +125,16 @@ f"(find_primitive: bool, default={VelphInitParams.find_primitive})" ), ) +@click.option( + "--phelel-dir-name", + "phelel_dir_name", + type=str, + default="phelel", + help=( + 'Used for backward compatibility, for which set "supercell". ' + '(phelel_dir_name: str, default="phelel")' + ), +) @click.option( "--phelel-nosym", "phelel_nosym", @@ -220,6 +230,7 @@ def cmd_init( kspacing_dense: Optional[float], magmom: Optional[str], max_num_atoms: Optional[int], + phelel_dir_name: str, phelel_nosym: Optional[bool], primitive_cell_choice: Optional[str], project_folder: str, @@ -308,7 +319,7 @@ def cmd_init( vfp = VelphFilePaths(**vfp_dict) - toml_lines = run_init(vip_cmd_options, vfp) + toml_lines = run_init(vip_cmd_options, vfp, phelel_dir_name=phelel_dir_name) # Write velph.toml. if toml_lines: diff --git a/src/phelel/velph/cli/init/init.py b/src/phelel/velph/cli/init/init.py index a809412..03b6125 100644 --- a/src/phelel/velph/cli/init/init.py +++ b/src/phelel/velph/cli/init/init.py @@ -44,7 +44,9 @@ from phelel.version import __version__ -def run_init(cmd_init_options: dict, vfp: VelphFilePaths) -> Optional[list[str]]: +def run_init( + cmd_init_options: dict, vfp: VelphFilePaths, phelel_dir_name: str = "phelel" +) -> Optional[list[str]]: """Run velph-init. Main part of init processes are implemented in the function _run_init. @@ -62,6 +64,10 @@ def run_init(cmd_init_options: dict, vfp: VelphFilePaths) -> Optional[list[str]] vfp : VelphFilePaths Input and output file names required for velph init. Default path to scheduler-toml-template file is defined in VelphFilePaths. + phelel_dir_name : str, optional + Directory name for [vasp.{phelel_dir_name}]. The default is "phelel", + which used to be "supercell". This parameter exists for backward + compatibility. Returns ------- @@ -80,6 +86,7 @@ def run_init(cmd_init_options: dict, vfp: VelphFilePaths) -> Optional[list[str]] cmd_init_options, velph_template_fp=vfp.velph_template_filepath, template_toml_filepath=vfp.velph_template_filepath, + phelel_dir_name=phelel_dir_name, ) @@ -88,6 +95,7 @@ def _run_init( cmd_init_options: dict, velph_template_fp: Optional[Union[str, bytes, os.PathLike, io.IOBase]] = None, template_toml_filepath: Optional[Union[str, bytes, os.PathLike]] = None, + phelel_dir_name: str = "phelel", ) -> Optional[list[str]]: """Run init process and return velph-toml lines. @@ -105,6 +113,10 @@ def _run_init( represents file name. template_toml_filepath : str, bytes, os.PathLike File name of velph-toml-template. + phelel_dir_name : str, optional + Directory name for [vasp.{phelel_dir_name}]. The default is "phelel", + which used to be "supercell". This parameter exists for backward + compatibility. """ # @@ -158,6 +170,7 @@ def _run_init( primitive, cell_choices, sym_dataset, + phelel_dir_name=phelel_dir_name, ) return toml_lines @@ -565,6 +578,7 @@ def _get_toml_lines( primitive: PhonopyAtoms, cell_choices: dict, sym_dataset: dict, + phelel_dir_name: str = "phelel", ) -> list[str]: """Return velph-toml lines.""" supercell_dimension = _get_supercell_dimension( @@ -589,6 +603,7 @@ def _get_toml_lines( supercell_dimension, cell_choices["nac"], cell_choices["relax"], + phelel_dir_name=phelel_dir_name, ) if "vasp" in velph_dict: @@ -602,7 +617,6 @@ def _get_toml_lines( _show_kpoints_lines( kpoints_dict, kpoints_dense_dict, - kpoints_opt_dict, velph_dict["vasp"], vip.kspacing, vip.kspacing_dense, @@ -635,6 +649,7 @@ def _get_toml_lines( qpoints_dict, cell_choices["nac"], cell_choices["relax"], + phelel_dir_name=phelel_dir_name, ) # [scheduler] @@ -719,6 +734,7 @@ def _get_kpoints_dict( supercell_dimension: np.ndarray, cell_for_nac: CellChoice, cell_for_relax: CellChoice, + phelel_dir_name: str = "phelel", ) -> tuple[dict, dict, dict, dict]: """Return kpoints dicts.""" use_grg_unitcell = vip_use_grg and (len(unitcell) == len(primitive)) @@ -760,7 +776,12 @@ def _get_kpoints_dict( # Build return values kpoints_dict = _get_kpoints_by_kspacing( - gm, gm_prim, gm_super, cell_for_nac, cell_for_relax + gm, + gm_prim, + gm_super, + cell_for_nac, + cell_for_relax, + phelel_dir_name=phelel_dir_name, ) kpoints_dense_dict = _get_kpoints_by_kspacing_dense(gm_dense_prim) qpoints_dict: dict = {} @@ -791,7 +812,6 @@ def _update_kpoints_by_vasp_dict( def _show_kpoints_lines( kpoints_dict: dict, kpoints_dense_dict: dict, - kpoints_opt_dict: dict, vasp_dict: dict, vip_kspacing: float, vip_kspacing_dense: float, @@ -828,6 +848,7 @@ def _get_kpoints_by_kspacing( gm_super: GridMatrix, cell_for_nac: CellChoice, cell_for_relax: CellChoice, + phelel_dir_name: str = "phelel", ) -> dict: """Return kpoints dict. @@ -882,7 +903,7 @@ def _get_kpoints_by_kspacing( relax_kpoints = {"mesh": gm_relax.grid_matrix} return { - "supercell": supercell_kpoints, + phelel_dir_name: supercell_kpoints, "selfenergy": selfenergy_kpoints, "relax": relax_kpoints, "nac": nac_kpoints, @@ -909,9 +930,10 @@ def _get_vasp_lines( qpoints_dict: dict, cell_for_nac: CellChoice, cell_for_relax: CellChoice, + phelel_dir_name: str = "phelel", ) -> list: incar_commons = _get_incar_commons(vasp_dict) - supercell_kpoints = kpoints_dict["supercell"] + supercell_kpoints = kpoints_dict[phelel_dir_name] selfenergy_kpoints = kpoints_dict["selfenergy"] relax_kpoints = kpoints_dict["relax"] nac_kpoints = kpoints_dict["nac"] @@ -924,7 +946,7 @@ def _get_vasp_lines( lines = [] - for calc_type in ("supercell", "phono3py", "phono3py.phonon"): + for calc_type in (phelel_dir_name, "phono3py", "phono3py.phonon"): keys = calc_type.split(".") _vasp_dict = vasp_dict for key in keys: diff --git a/src/phelel/velph/cli/supercell/__init__.py b/src/phelel/velph/cli/phelel/__init__.py similarity index 58% rename from src/phelel/velph/cli/supercell/__init__.py rename to src/phelel/velph/cli/phelel/__init__.py index 46d1e03..01dedad 100644 --- a/src/phelel/velph/cli/supercell/__init__.py +++ b/src/phelel/velph/cli/phelel/__init__.py @@ -1,4 +1,4 @@ -"""velph command line tool / velph-supercell.""" +"""velph command line tool / velph-phelel.""" from __future__ import annotations @@ -11,39 +11,44 @@ import phelel from phelel.cui.phelel_script import finalize_phelel from phelel.velph.cli import cmd_root -from phelel.velph.cli.supercell.differentiate import run_derivatives -from phelel.velph.cli.supercell.generate import write_supercell_input_files -from phelel.velph.cli.supercell.init import run_init -from phelel.velph.cli.supercell.phonopy import create_phonopy_yaml +from phelel.velph.cli.phelel.differentiate import run_derivatives +from phelel.velph.cli.phelel.generate import write_supercell_input_files +from phelel.velph.cli.phelel.init import run_init +from phelel.velph.cli.phelel.phonopy import create_phonopy_yaml from phelel.velph.utils.vasp import CutoffToFFTMesh -@cmd_root.group("supercell") +@cmd_root.group("phelel") @click.help_option("-h", "--help") -def cmd_supercell(): +def cmd_phelel(): """Choose supercell options.""" pass # -# velph supercell init +# velph phelel init # -@cmd_supercell.command("init") -@click.argument( - "toml_filename", - nargs=1, - type=click.Path(), - default="velph.toml", +@cmd_phelel.command("init") +@click.argument("toml_filename", nargs=1, type=click.Path(), default="velph.toml") +@click.option( + "--dir-name", + "dir_name", + type=str, + default="phelel", + help=( + 'Used for backward compatibility, for which set "supercell". ' + '(dir_name: str, default="phelel")' + ), ) @click.help_option("-h", "--help") -def cmd_init(toml_filename: str): +def cmd_init(toml_filename: str, dir_name: str): """Generate displacements and write phelel_disp.yaml.""" with open(toml_filename, "rb") as f: toml_dict = tomli.load(f) phe = run_init(toml_dict) - phelel_yaml_filename = pathlib.Path("supercell/phelel_disp.yaml") + phelel_yaml_filename = pathlib.Path(f"{dir_name}/phelel_disp.yaml") phelel_yaml_filename.parent.mkdir(parents=True, exist_ok=True) finalize_phelel( phe, @@ -53,55 +58,57 @@ def cmd_init(toml_filename: str): ) click.echo(f'"{phelel_yaml_filename}" was generated. ') - click.echo('VASP input files will be generated by "velph supercell generate".') + click.echo('VASP input files will be generated by "velph phelel generate".') # -# velph supercell generate +# velph phelel generate # -@cmd_supercell.command("generate") -@click.argument( - "toml_filename", - nargs=1, - type=click.Path(), - default="velph.toml", -) +@cmd_phelel.command("generate") +@click.argument("toml_filename", nargs=1, type=click.Path(), default="velph.toml") @click.option( - "--yaml-filename", - "yaml_filename", - nargs=1, - type=click.Path(), - default="supercell/phelel_disp.yaml", + "--dir-name", + "dir_name", + type=str, + default="phelel", + help=( + 'Used for backward compatibility, for which set "supercell". ' + '(phelel_dirname: str, default="phelel")' + ), ) @click.help_option("-h", "--help") -def cmd_generate(toml_filename: str, yaml_filename: str): - """Generate supercell input files.""" +def cmd_generate(toml_filename: str, dir_name: str): + """Generate phelel input files.""" if not pathlib.Path("POTCAR").exists(): click.echo('"POTCAR" not found in current directory.') + yaml_filename = pathlib.Path(f"{dir_name}/phelel_disp.yaml") write_supercell_input_files( - pathlib.Path(toml_filename), pathlib.Path(yaml_filename) + pathlib.Path(toml_filename), yaml_filename, dir_name=dir_name ) # # velph supercell differentiate # -@cmd_supercell.command("differentiate") +@cmd_phelel.command("differentiate") @click.argument("toml_filename", nargs=1, type=click.Path(), default="velph.toml") @click.option( - "--yaml-filename", - "yaml_filename", - nargs=1, - type=click.Path(), - default="supercell/phelel_disp.yaml", + "--dir-name", + "dir_name", + type=str, + default="phelel", + help=( + 'Used for backward compatibility, for which set "supercell". ' + '(phelel_dirname: str, default="phelel")' + ), ) @click.option( "--hdf5-filename", "hdf5_filename", nargs=1, type=click.Path(), - default="supercell/phelel_params.hdf5", + default="phelel/phelel_params.hdf5", ) @click.option( "--encut", @@ -115,9 +122,14 @@ def cmd_generate(toml_filename: str, yaml_filename: str): ) @click.help_option("-h", "--help") def cmd_differentiate( - toml_filename: str, yaml_filename: str, hdf5_filename: str, encut: Optional[float] + toml_filename: str, + hdf5_filename: str, + encut: Optional[float], + dir_name: str, ) -> None: """Calculate derivatives and write phelel_params.hdf5.""" + yaml_filename = pathlib.Path(f"{dir_name}/phelel_disp.yaml") + with open(toml_filename, "rb") as f: toml_dict = tomli.load(f) @@ -161,28 +173,29 @@ def cmd_differentiate( else: click.echo(f"FFT mesh: {phe.fft_mesh} (encut={encut}).") - run_derivatives(phe, hdf5_filename=hdf5_filename) + run_derivatives(phe, hdf5_filename=hdf5_filename, dir_name=dir_name) # -# velph supercell phonopy +# velph phelel phonopy # -@cmd_supercell.command("phonopy") +@cmd_phelel.command("phonopy") @click.argument("toml_filename", nargs=1, type=click.Path(), default="velph.toml") @click.option( - "--yaml-filename", - "yaml_filename", - nargs=1, - type=click.Path(), - default="supercell/phelel_disp.yaml", + "--dir-name", + "dir_name", + type=str, + default="phelel", + help=( + 'Used for backward compatibility, for which set "supercell". ' + '(phelel_dirname: str, default="phelel")' + ), ) @click.help_option("-h", "--help") -def cmd_phonopy( - toml_filename: str, - yaml_filename: str, -): +def cmd_phonopy(toml_filename: str, dir_name: str): """Create phonopy_params.yaml.""" create_phonopy_yaml( pathlib.Path(toml_filename), - pathlib.Path(yaml_filename), + pathlib.Path(f"{dir_name}/phelel_disp.yaml"), + dir_name=dir_name, ) diff --git a/src/phelel/velph/cli/supercell/differentiate.py b/src/phelel/velph/cli/phelel/differentiate.py similarity index 95% rename from src/phelel/velph/cli/supercell/differentiate.py rename to src/phelel/velph/cli/phelel/differentiate.py index 83f8da1..674b243 100644 --- a/src/phelel/velph/cli/supercell/differentiate.py +++ b/src/phelel/velph/cli/phelel/differentiate.py @@ -13,9 +13,9 @@ def run_derivatives( phe: Phelel, - hdf5_filename: Union[str, bytes, os.PathLike] = "supercell/phelel_params.hdf5", + hdf5_filename: Union[str, bytes, os.PathLike] = "phelel/phelel_params.hdf5", subtract_residual_forces: bool = True, - dir_name: Union[str, bytes, os.PathLike] = "supercell", + dir_name: Union[str, bytes, os.PathLike] = "phelel", ) -> None: """Calculate derivatives and write phelel_params.hdf5.""" dir_names = [] diff --git a/src/phelel/velph/cli/supercell/generate.py b/src/phelel/velph/cli/phelel/generate.py similarity index 91% rename from src/phelel/velph/cli/supercell/generate.py rename to src/phelel/velph/cli/phelel/generate.py index facb39b..d91dbad 100644 --- a/src/phelel/velph/cli/supercell/generate.py +++ b/src/phelel/velph/cli/phelel/generate.py @@ -26,27 +26,28 @@ def write_supercell_input_files( toml_filename: pathlib.Path, phelel_yaml_filename: pathlib.Path, + dir_name: str = "phelel", ) -> None: """Generate supercells.""" if not phelel_yaml_filename.exists(): click.echo(f'File "{phelel_yaml_filename}" not found.', err=True) - click.echo('Run "velph supercell init" if necessary.', err=True) + click.echo('Run "velph phelel init" if necessary.', err=True) return None phe = phelel.load(phelel_yaml_filename) with open(toml_filename, "rb") as f: toml_dict = tomli.load(f) - write_supercells(phe, toml_dict) + write_supercells(phe, toml_dict, dir_name=dir_name) if phe.phonon_supercell_matrix is not None: - if "phonon" in toml_dict["vasp"]["supercell"]: - write_phonon_supercells(phe, toml_dict) + if "phonon" in toml_dict["vasp"][dir_name]: + write_phonon_supercells(phe, toml_dict, dir_name=dir_name) else: - print(f'[vasp.supercell.phonon.*] not found in "{toml_filename}"') + print(f'[vasp.{dir_name}.phonon.*] not found in "{toml_filename}"') def write_supercells( - phe: Union[Phelel, Phono3py], toml_dict: dict, dir_name: str = "supercell" + phe: Union[Phelel, Phono3py], toml_dict: dict, dir_name: str = "phelel" ): """Write VASP input for supercells. @@ -91,7 +92,7 @@ def write_supercells( def write_phonon_supercells( - phe: Union[Phelel, Phono3py], toml_dict: dict, dir_name: str = "supercell" + phe: Union[Phelel, Phono3py], toml_dict: dict, dir_name: str = "phelel" ): """Write VASP input for phonon supercells. diff --git a/src/phelel/velph/cli/supercell/init.py b/src/phelel/velph/cli/phelel/init.py similarity index 100% rename from src/phelel/velph/cli/supercell/init.py rename to src/phelel/velph/cli/phelel/init.py diff --git a/src/phelel/velph/cli/supercell/phonopy.py b/src/phelel/velph/cli/phelel/phonopy.py similarity index 88% rename from src/phelel/velph/cli/supercell/phonopy.py rename to src/phelel/velph/cli/phelel/phonopy.py index eb85f26..8df51c0 100644 --- a/src/phelel/velph/cli/supercell/phonopy.py +++ b/src/phelel/velph/cli/phelel/phonopy.py @@ -13,10 +13,12 @@ def create_phonopy_yaml( toml_filename: pathlib.Path, yaml_filename: pathlib.Path, - phonopy_yaml_filename: pathlib.Path = pathlib.Path("supercell/phonopy_params.yaml"), + dir_name: str, subtract_residual_forces: bool = True, ): """Calculate derivatives and write phelel_params.hdf5.""" + phonopy_yaml_filename = pathlib.Path(f"{dir_name}/phonopy_params.yaml") + with open(toml_filename, "rb") as f: toml_dict = tomli.load(f) @@ -44,7 +46,7 @@ def create_phonopy_yaml( + phe.supercells_with_displacements ): id_number = f"{i:0{nd}d}" - dir_names.append(pathlib.Path(f"supercell/disp-{id_number}")) + dir_names.append(pathlib.Path(f"{dir_name}/disp-{id_number}")) if phe.phonon_supercell_matrix is not None: nd = get_num_digits(phe.phonon_supercells_with_displacements) @@ -55,7 +57,7 @@ def create_phonopy_yaml( + phe.phonon_supercells_with_displacements ): id_number = f"{i:0{nd}d}" - dir_names.append(pathlib.Path(f"supercell/ph-disp-{id_number}")) + dir_names.append(pathlib.Path(f"{phelel}/ph-disp-{id_number}")) phonopy_yaml_filename.parent.mkdir(parents=True, exist_ok=True) diff --git a/src/phelel/velph/cli/phono3py/generate.py b/src/phelel/velph/cli/phono3py/generate.py index 3ddd53b..4d18aab 100644 --- a/src/phelel/velph/cli/phono3py/generate.py +++ b/src/phelel/velph/cli/phono3py/generate.py @@ -8,7 +8,7 @@ import phono3py import tomli -from phelel.velph.cli.supercell.generate import ( +from phelel.velph.cli.phelel.generate import ( write_phonon_supercells, write_supercells, ) diff --git a/src/phelel/velph/templates/__init__.py b/src/phelel/velph/templates/__init__.py index d5368af..ec8c4f6 100644 --- a/src/phelel/velph/templates/__init__.py +++ b/src/phelel/velph/templates/__init__.py @@ -13,7 +13,7 @@ "fft_mesh": FFT mesh used in primitive cell for sandwich. "vasp": - Types of VASP calculations, e.g., "supercell", "relax", "nac", "selfenergy", + Types of VASP calculations, e.g., "phelel", "relax", "nac", "selfenergy", "transport", and default set of INCAR settins, "incar". The default incar settings in the "incar" section are copied to the @@ -172,13 +172,25 @@ "line": 51, }, }, + "phonopy": { + "incar": { + "addgrid": True, + "isym": 0, + }, + }, "phono3py": { "incar": { "addgrid": True, "isym": 0, }, }, - "supercell": { + "phelel": { + "incar": { + "lwap": True, + "isym": 0, + }, + }, + "supercell": { # This is deprecated. Use "phelel" instead. "incar": { "lwap": True, "isym": 0, diff --git a/test/velph/cli/supercell/differentiate/C111/phelel_disp_C111.yaml b/test/velph/cli/phelel/differentiate/C111/phelel_disp_C111.yaml similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/phelel_disp_C111.yaml rename to test/velph/cli/phelel/differentiate/C111/phelel_disp_C111.yaml diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz b/test/velph/cli/phelel/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-000/LOCAL-POTENTIAL.bin.xz diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-OVERLAP.bin b/test/velph/cli/phelel/differentiate/C111/supercell/disp-000/PAW-OVERLAP.bin similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-OVERLAP.bin rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-000/PAW-OVERLAP.bin diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-Rnij.bin b/test/velph/cli/phelel/differentiate/C111/supercell/disp-000/PAW-Rnij.bin similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-Rnij.bin rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-000/PAW-Rnij.bin diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-STRENGTH.bin b/test/velph/cli/phelel/differentiate/C111/supercell/disp-000/PAW-STRENGTH.bin similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-000/PAW-STRENGTH.bin rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-000/PAW-STRENGTH.bin diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/inwap.yaml b/test/velph/cli/phelel/differentiate/C111/supercell/disp-000/inwap.yaml similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-000/inwap.yaml rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-000/inwap.yaml diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-000/vasprun.xml.xz b/test/velph/cli/phelel/differentiate/C111/supercell/disp-000/vasprun.xml.xz similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-000/vasprun.xml.xz rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-000/vasprun.xml.xz diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/LOCAL-POTENTIAL.bin.xz b/test/velph/cli/phelel/differentiate/C111/supercell/disp-001/LOCAL-POTENTIAL.bin.xz similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-001/LOCAL-POTENTIAL.bin.xz rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-001/LOCAL-POTENTIAL.bin.xz diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-OVERLAP.bin b/test/velph/cli/phelel/differentiate/C111/supercell/disp-001/PAW-OVERLAP.bin similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-OVERLAP.bin rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-001/PAW-OVERLAP.bin diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-Rnij.bin b/test/velph/cli/phelel/differentiate/C111/supercell/disp-001/PAW-Rnij.bin similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-Rnij.bin rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-001/PAW-Rnij.bin diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-STRENGTH.bin b/test/velph/cli/phelel/differentiate/C111/supercell/disp-001/PAW-STRENGTH.bin similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-001/PAW-STRENGTH.bin rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-001/PAW-STRENGTH.bin diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/inwap.yaml b/test/velph/cli/phelel/differentiate/C111/supercell/disp-001/inwap.yaml similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-001/inwap.yaml rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-001/inwap.yaml diff --git a/test/velph/cli/supercell/differentiate/C111/supercell/disp-001/vasprun.xml b/test/velph/cli/phelel/differentiate/C111/supercell/disp-001/vasprun.xml similarity index 100% rename from test/velph/cli/supercell/differentiate/C111/supercell/disp-001/vasprun.xml rename to test/velph/cli/phelel/differentiate/C111/supercell/disp-001/vasprun.xml diff --git a/test/velph/cli/supercell/differentiate/phelel_disp_C111-222.yaml b/test/velph/cli/phelel/differentiate/phelel_disp_C111-222.yaml similarity index 100% rename from test/velph/cli/supercell/differentiate/phelel_disp_C111-222.yaml rename to test/velph/cli/phelel/differentiate/phelel_disp_C111-222.yaml diff --git a/test/velph/cli/supercell/differentiate/phelel_disp_C222.yaml b/test/velph/cli/phelel/differentiate/phelel_disp_C222.yaml similarity index 100% rename from test/velph/cli/supercell/differentiate/phelel_disp_C222.yaml rename to test/velph/cli/phelel/differentiate/phelel_disp_C222.yaml diff --git a/test/velph/cli/supercell/differentiate/test_differentiate.py b/test/velph/cli/phelel/differentiate/test_differentiate.py similarity index 96% rename from test/velph/cli/supercell/differentiate/test_differentiate.py rename to test/velph/cli/phelel/differentiate/test_differentiate.py index afa9a7f..db401e7 100644 --- a/test/velph/cli/supercell/differentiate/test_differentiate.py +++ b/test/velph/cli/phelel/differentiate/test_differentiate.py @@ -5,7 +5,7 @@ import pytest import phelel -from phelel.velph.cli.supercell.differentiate import run_derivatives +from phelel.velph.cli.phelel.differentiate import run_derivatives cwd = pathlib.Path(__file__).parent cwd_called = pathlib.Path.cwd() diff --git a/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/nac/vasprun.xml b/test/velph/cli/phelel/init/nac_Bi2Te3_ucell/nac/vasprun.xml similarity index 100% rename from test/velph/cli/supercell/init/nac_Bi2Te3_ucell/nac/vasprun.xml rename to test/velph/cli/phelel/init/nac_Bi2Te3_ucell/nac/vasprun.xml diff --git a/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py b/test/velph/cli/phelel/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py similarity index 98% rename from test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py rename to test/velph/cli/phelel/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py index bf8bbe1..86486d6 100644 --- a/test/velph/cli/supercell/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py +++ b/test/velph/cli/phelel/init/nac_Bi2Te3_ucell/test_nac_Bi2Te3_ucell.py @@ -5,7 +5,7 @@ import numpy as np import tomli -from phelel.velph.cli.supercell.init import run_init +from phelel.velph.cli.phelel.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/supercell/init/nac_NaCl_pcell/nac/vasprun.xml b/test/velph/cli/phelel/init/nac_NaCl_pcell/nac/vasprun.xml similarity index 100% rename from test/velph/cli/supercell/init/nac_NaCl_pcell/nac/vasprun.xml rename to test/velph/cli/phelel/init/nac_NaCl_pcell/nac/vasprun.xml diff --git a/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py b/test/velph/cli/phelel/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py similarity index 98% rename from test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py rename to test/velph/cli/phelel/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py index 3270a92..a5144b7 100644 --- a/test/velph/cli/supercell/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py +++ b/test/velph/cli/phelel/init/nac_NaCl_pcell/test_nac_NaCl_pcell.py @@ -5,7 +5,7 @@ import numpy as np import tomli -from phelel.velph.cli.supercell.init import run_init +from phelel.velph.cli.phelel.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/supercell/init/nac_NaCl_ucell/nac/vasprun.xml b/test/velph/cli/phelel/init/nac_NaCl_ucell/nac/vasprun.xml similarity index 100% rename from test/velph/cli/supercell/init/nac_NaCl_ucell/nac/vasprun.xml rename to test/velph/cli/phelel/init/nac_NaCl_ucell/nac/vasprun.xml diff --git a/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py b/test/velph/cli/phelel/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py similarity index 98% rename from test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py rename to test/velph/cli/phelel/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py index 14fdd8c..a80f907 100644 --- a/test/velph/cli/supercell/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py +++ b/test/velph/cli/phelel/init/nac_NaCl_ucell/test_nac_NaCl_ucell.py @@ -5,7 +5,7 @@ import numpy as np import tomli -from phelel.velph.cli.supercell.init import run_init +from phelel.velph.cli.phelel.init import run_init cwd = Path(__file__).parent diff --git a/test/velph/cli/supercell/init/test_supercell_init.py b/test/velph/cli/phelel/init/test_phelel_init.py similarity index 98% rename from test/velph/cli/supercell/init/test_supercell_init.py rename to test/velph/cli/phelel/init/test_phelel_init.py index 960cb82..911cef8 100644 --- a/test/velph/cli/supercell/init/test_supercell_init.py +++ b/test/velph/cli/phelel/init/test_phelel_init.py @@ -7,7 +7,7 @@ import pytest import tomli -from phelel.velph.cli.supercell.init import run_init +from phelel.velph.cli.phelel.init import run_init cwd = Path(__file__).parent