diff --git a/src/phelel/velph/cli/el_bands/cmd_el_bands.py b/src/phelel/velph/cli/el_bands/cmd_el_bands.py index 2922492..7099fc9 100644 --- a/src/phelel/velph/cli/el_bands/cmd_el_bands.py +++ b/src/phelel/velph/cli/el_bands/cmd_el_bands.py @@ -26,9 +26,9 @@ def cmd_el_bands(): # velph el_bands generate # @cmd_el_bands.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @@ -75,9 +75,9 @@ def cmd_plot(window: tuple[float, float], save_plot: bool): @cmd_el_bands.command("plot_eigenvalues") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="el_bands/dos/vaspout.h5", ) diff --git a/src/phelel/velph/cli/generate/cmd_generate.py b/src/phelel/velph/cli/generate/cmd_generate.py index f9adb37..e069012 100644 --- a/src/phelel/velph/cli/generate/cmd_generate.py +++ b/src/phelel/velph/cli/generate/cmd_generate.py @@ -19,7 +19,6 @@ @click.option( "-f", "toml_filename", - nargs=1, type=click.Path(exists=True), default="velph.toml", show_default=True, @@ -27,7 +26,7 @@ ) @click.option( "--prefix", - nargs=1, + "prefix", type=click.Path(), default="POSCAR", show_default=True, diff --git a/src/phelel/velph/cli/init/cmd_init.py b/src/phelel/velph/cli/init/cmd_init.py index e6e0347..f238ce6 100644 --- a/src/phelel/velph/cli/init/cmd_init.py +++ b/src/phelel/velph/cli/init/cmd_init.py @@ -25,11 +25,19 @@ # velph init # @cmd_root.command("init") -@click.argument("cell_filename", nargs=1, type=click.Path()) -@click.argument("project_folder", nargs=1, type=click.Path()) +@click.argument( + "cell_filename", + nargs=1, + type=click.Path(), +) +@click.argument( + "project_folder", + nargs=1, + type=click.Path(), +) @click.option( "--amplitude", - nargs=1, + "amplitude", type=float, default=None, help=( @@ -92,7 +100,6 @@ @click.option( "--kspacing", "kspacing", - nargs=1, type=float, default=None, help=( @@ -103,7 +110,6 @@ @click.option( "--kspacing-dense", "kspacing_dense", - nargs=1, type=float, default=None, help=( @@ -124,7 +130,6 @@ @click.option( "--max-num-atoms", "max_num_atoms", - nargs=1, default=None, type=int, help=( @@ -200,7 +205,6 @@ @click.option( "--template-toml", "template_toml_filename", - nargs=1, type=click.Path(), default=None, help=( @@ -211,7 +215,6 @@ @click.option( "--tolerance", "tolerance", - nargs=1, type=float, default=None, help=( @@ -222,7 +225,6 @@ @click.option( "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default=None, help="File name of velph.toml type file to be created.", diff --git a/src/phelel/velph/cli/nac/cmd_nac.py b/src/phelel/velph/cli/nac/cmd_nac.py index 14d23da..e9e1a75 100644 --- a/src/phelel/velph/cli/nac/cmd_nac.py +++ b/src/phelel/velph/cli/nac/cmd_nac.py @@ -18,9 +18,9 @@ def cmd_nac(): @cmd_nac.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/ph_bands/cmd_ph_bands.py b/src/phelel/velph/cli/ph_bands/cmd_ph_bands.py index 9aab7a5..d53056c 100644 --- a/src/phelel/velph/cli/ph_bands/cmd_ph_bands.py +++ b/src/phelel/velph/cli/ph_bands/cmd_ph_bands.py @@ -24,9 +24,9 @@ def cmd_ph_bands(): # velph ph_bands generate # @cmd_ph_bands.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/ph_selfenergy/cmd_ph_selfenergy.py b/src/phelel/velph/cli/ph_selfenergy/cmd_ph_selfenergy.py index a5d9bf9..33dcb63 100644 --- a/src/phelel/velph/cli/ph_selfenergy/cmd_ph_selfenergy.py +++ b/src/phelel/velph/cli/ph_selfenergy/cmd_ph_selfenergy.py @@ -18,9 +18,9 @@ def cmd_ph_selfenergy(): @cmd_ph_selfenergy.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @@ -42,9 +42,9 @@ def cmd_generate(toml_filename: str, dry_run: bool): @cmd_ph_selfenergy.command("check-fft") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @@ -55,17 +55,21 @@ def cmd_check_fft(toml_filename: str): @cmd_ph_selfenergy.command("dump_phono3py") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="ph_selfenergy/vaspout.h5", ) -@click.argument( +@click.option( + "--output-filename", "output_filename", - nargs=1, type=click.Path(), - default="ph_selfenergy/phono3py_elph.hdf5", + default="ph_selfenergy/gamma-elph{mesh}.hdf5", + help=( + 'Output filename. Default is "ph_selfenergy/gamma_elph{mesh}.hdf5". ' + '{mesh} will be replaced by the mesh size, e.g. "-m202020".' + ), ) @click.help_option("-h", "--help") def cmd_dump_phono3py(vaspout_filename: str, output_filename: str): diff --git a/src/phelel/velph/cli/ph_selfenergy/dump_phono3py.py b/src/phelel/velph/cli/ph_selfenergy/dump_phono3py.py index 998fca2..53a6874 100644 --- a/src/phelel/velph/cli/ph_selfenergy/dump_phono3py.py +++ b/src/phelel/velph/cli/ph_selfenergy/dump_phono3py.py @@ -24,7 +24,10 @@ def dump_phono3py(vaspout_filename: str, output_filename: str): freqs_calcs, gammas_calcs, temps_calcs, indices = ( read_freqs_and_ph_gammas_from_vaspout_h5(f) ) - with h5py.File(output_filename, "w") as f_out: + _output_filename = output_filename.format( + mesh="-m" + "".join(map(str, bz_grid.D_diag)) + ) + with h5py.File(_output_filename, "w") as f_out: f_out.create_dataset("qpoint", data=ir_kpoints) f_out.create_dataset("weight", data=weights) f_out.create_dataset("mesh", data=bz_grid.D_diag) @@ -38,8 +41,9 @@ def dump_phono3py(vaspout_filename: str, output_filename: str): f_out.create_dataset(f"frequency_{i}", data=_freqs) f_out.create_dataset(f"gamma_{i}", data=_gammas) f_out.create_dataset(f"temperature_{i}", data=temps) + click.echo(f"calc-{i} temperatures: {temps}") - click.echo(f'Dumped ph_selfenergy data to "{output_filename}".') + click.echo(f'Dumped ph_selfenergy data to "{_output_filename}".') def _collect_data_from_vaspout( diff --git a/src/phelel/velph/cli/ph_selfenergy/plot/cmd_plot.py b/src/phelel/velph/cli/ph_selfenergy/plot/cmd_plot.py index a6727b0..6d154e2 100644 --- a/src/phelel/velph/cli/ph_selfenergy/plot/cmd_plot.py +++ b/src/phelel/velph/cli/ph_selfenergy/plot/cmd_plot.py @@ -24,9 +24,9 @@ def cmd_plot(): @cmd_plot.command("selfenergy") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="ph_selfenergy/vaspout.h5", ) @@ -35,7 +35,7 @@ def cmd_plot(): "save_plot", is_flag=bool, default=False, - help=("Save plot to file."), + help="Save plot to file.", ) @click.help_option("-h", "--help") def cmd_plot_selfenergy(vaspout_filename: str, save_plot: bool): @@ -49,15 +49,14 @@ def cmd_plot_selfenergy(vaspout_filename: str, save_plot: bool): @cmd_plot.command("eigenvalues") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="ph_selfenergy/vaspout.h5", ) @click.option( "--tid", - nargs=1, type=int, default=None, help=( @@ -67,7 +66,6 @@ def cmd_plot_selfenergy(vaspout_filename: str, save_plot: bool): ) @click.option( "--calcid", - nargs=1, type=int, default=None, help=( diff --git a/src/phelel/velph/cli/phelel/cmd_phelel.py b/src/phelel/velph/cli/phelel/cmd_phelel.py index bad6bff..1abaf8a 100644 --- a/src/phelel/velph/cli/phelel/cmd_phelel.py +++ b/src/phelel/velph/cli/phelel/cmd_phelel.py @@ -28,16 +28,11 @@ def cmd_phelel(): # velph phelel init # @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")' - ), + "--toml-filename", + "toml_filename", + type=click.Path(), + default="velph.toml", ) @click.help_option("-h", "--help") def cmd_init(toml_filename: str, dir_name: str): @@ -64,16 +59,11 @@ def cmd_init(toml_filename: str, dir_name: str): # velph phelel generate # @cmd_phelel.command("generate") -@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". ' - '(phelel_dirname: str, default="phelel")' - ), + "--toml-filename", + "toml_filename", + type=click.Path(), + default="velph.toml", ) @click.help_option("-h", "--help") def cmd_generate(toml_filename: str, dir_name: str): @@ -91,20 +81,14 @@ def cmd_generate(toml_filename: str, dir_name: str): # velph supercell differentiate # @cmd_phelel.command("differentiate") -@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". ' - '(phelel_dirname: str, default="phelel")' - ), + "--toml-filename", + "toml_filename", + type=click.Path(), + default="velph.toml", ) @click.option( "--encut", - nargs=1, type=float, default=None, help=( @@ -182,16 +166,11 @@ def cmd_differentiate( # velph phelel phonopy # @cmd_phelel.command("phonopy") -@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". ' - '(phelel_dirname: str, default="phelel")' - ), + "--toml-filename", + "toml_filename", + type=click.Path(), + default="velph.toml", ) @click.help_option("-h", "--help") def cmd_phonopy(toml_filename: str, dir_name: str): diff --git a/src/phelel/velph/cli/phono3py/cmd_phono3py.py b/src/phelel/velph/cli/phono3py/cmd_phono3py.py index cc40cbb..3bfe044 100644 --- a/src/phelel/velph/cli/phono3py/cmd_phono3py.py +++ b/src/phelel/velph/cli/phono3py/cmd_phono3py.py @@ -24,16 +24,15 @@ def cmd_phono3py(): # velph phono3py init # @cmd_phono3py.command("init") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @click.option( "--rd", "random_displacements", - nargs=1, default=None, type=int, help="Number of snapshots of supercells with random directional displacement.", @@ -68,9 +67,9 @@ def cmd_init( # velph phono3py generate # @cmd_phono3py.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/phonopy/cmd_phonopy.py b/src/phelel/velph/cli/phonopy/cmd_phonopy.py index e9cf252..c1d3a8c 100644 --- a/src/phelel/velph/cli/phonopy/cmd_phonopy.py +++ b/src/phelel/velph/cli/phonopy/cmd_phonopy.py @@ -23,9 +23,9 @@ def cmd_phonopy(): # velph phonopy init # @cmd_phonopy.command("init") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @@ -53,9 +53,9 @@ def cmd_init(toml_filename: str): # velph phonopy generate # @cmd_phonopy.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/relax/cmd_relax.py b/src/phelel/velph/cli/relax/cmd_relax.py index 8ddb776..4488f6e 100644 --- a/src/phelel/velph/cli/relax/cmd_relax.py +++ b/src/phelel/velph/cli/relax/cmd_relax.py @@ -18,9 +18,9 @@ def cmd_relax(): @cmd_relax.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/selfenergy/cmd_selfenergy.py b/src/phelel/velph/cli/selfenergy/cmd_selfenergy.py index 4cad66e..72a653a 100644 --- a/src/phelel/velph/cli/selfenergy/cmd_selfenergy.py +++ b/src/phelel/velph/cli/selfenergy/cmd_selfenergy.py @@ -17,9 +17,9 @@ def cmd_selfenergy(): @cmd_selfenergy.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @@ -41,9 +41,9 @@ def cmd_generate(toml_filename: str, dry_run: bool): @cmd_selfenergy.command("check-fft") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/transport/cmd_transport.py b/src/phelel/velph/cli/transport/cmd_transport.py index a140f36..d61846b 100644 --- a/src/phelel/velph/cli/transport/cmd_transport.py +++ b/src/phelel/velph/cli/transport/cmd_transport.py @@ -17,9 +17,9 @@ def cmd_transport(): @cmd_transport.command("generate") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) @@ -41,9 +41,9 @@ def cmd_generate(toml_filename: str, dry_run: bool): @cmd_transport.command("check-fft") -@click.argument( +@click.option( + "--toml-filename", "toml_filename", - nargs=1, type=click.Path(), default="velph.toml", ) diff --git a/src/phelel/velph/cli/transport/plot/cmd_plot.py b/src/phelel/velph/cli/transport/plot/cmd_plot.py index 27bd461..32ab875 100644 --- a/src/phelel/velph/cli/transport/plot/cmd_plot.py +++ b/src/phelel/velph/cli/transport/plot/cmd_plot.py @@ -25,9 +25,9 @@ def cmd_plot(): @cmd_plot.command("selfenergy") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="transport/vaspout.h5", ) @@ -54,9 +54,9 @@ def cmd_plot_selfenergy(vaspout_filename: str, save_plot: bool): @cmd_plot.command("transport") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="transport/vaspout.h5", ) @@ -65,7 +65,7 @@ def cmd_plot_selfenergy(vaspout_filename: str, save_plot: bool): "save_plot", is_flag=bool, default=False, - help=("Save plot to file."), + help="Save plot to file.", ) @click.help_option("-h", "--help") def cmd_plot_transport(vaspout_filename: str, save_plot: bool): @@ -83,15 +83,15 @@ def cmd_plot_transport(vaspout_filename: str, save_plot: bool): @cmd_plot.command("eigenvalues") -@click.argument( +@click.option( + "--vaspout-filename", "vaspout_filename", - nargs=1, type=click.Path(), default="transport/vaspout.h5", ) @click.option( "--tid", - nargs=1, + "tid", type=int, default=None, help=( @@ -101,7 +101,7 @@ def cmd_plot_transport(vaspout_filename: str, save_plot: bool): ) @click.option( "--calcid", - nargs=1, + "calcid", type=int, default=None, help=(