Update phono3py-load options

doc/index.md

@@ -53,6 +53,7 @@ workload-distribution
 cutoff-pair
 external-tools
 phono3py-api
+phono3py-load
 tips
 citation
 changelog

phono3py-load.md

@@ -0,0 +1,39 @@
+(phono3py_load_command)=
+
+# phono3py-load command
+
+After phono3py v2.3.2, `phono3py-load` command is installed. This behaves
+similarly to `phono3py.load` ({ref}`api-phono3py-load`) in the phono3py python
+module. The main aim of introducing this command is to provide uniform usage
+over many different force calculators. Once `phono3py_disp.yaml` is created, the
+following operations will be the same using this command.
+
+The following default behaviours are different from that of those of `phono3py`
+command:
+
+1. `phono3py_xxx.yaml` type file is always necessary in either of two ways:
+
+   - `phono3py_xxx.yaml` type file is given as the first argument of the
+     command.
+   - `phono3py_xxx.yaml` type file is put in the current directory with one of
+     the default filenames of `phono3py_params.yaml`, `phono3py_disp.yaml`,
+     `phono3py.yaml`. The searching preference order is `phono3py_params.yaml` >
+     `phono3py_disp.yaml` > `phono3py.yaml`.
+
+2. `-c` option (read crystal structure) does not exist.
+
+3. `-d` option (create displacements) does not exist.
+
+4. Use of command options is recommended, but phono3py configuration file can be
+   read through `--config` option.
+
+5. If parameters for non-analytical term correction (NAC) are found, NAC is
+   automatically enabled. This can be disabled by `--nonac` option.
+
+6. When force constants are calculated from displacements and forces dataset,
+   force constants are automatically symmetrized. To disable this, `--no-sym-fc`
+   option is used.
+
+7. `-o` option works differently from `phono3py` command. This option requires
+   one argument of string. The string is used as the output yaml filename that
+   replaces the default output yaml filename of `phono3py.yaml`.

phono3py/cui/phono3py_argparse.py

@@ -181,6 +181,14 @@ def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
         default=False,
         help="Solve collective phonons",
     )
+    if load_phono3py_yaml:
+        parser.add_argument(
+            "--config",
+            dest="conf_filename",
+            metavar="FILE",
+            default=None,
+            help="Phono3py configuration file",
+        )
     parser.add_argument(
         "--const-ave-pp",
         dest="const_ave_pp",
@@ -540,7 +548,14 @@ def get_parser(fc_symmetry=False, is_nac=False, load_phono3py_yaml=False):
             "sampling modes of imag-self-energy calculation"
         ),
     )
-    if not load_phono3py_yaml:
+    if load_phono3py_yaml:
+        parser.add_argument(
+            "-o",
+            dest="output_yaml_filename",
+            default=None,
+            help="Output yaml filename instead of default filename of phono3py.yaml",
+        )
+    else:
         parser.add_argument(
             "-o", dest="output_filename", default=None, help="Output filename extension"
         )

phono3py/cui/phono3py_script.py

@@ -112,10 +112,10 @@ def print_phono3py():
 
 def finalize_phono3py(
     phono3py: Phono3py,
-    confs,
+    confs_dict,
     log_level,
     displacements_mode=False,
-    filename="phono3py.yaml",
+    filename=None,
 ):
     """Write phono3py.yaml and then exit.
 
@@ -123,7 +123,7 @@ def finalize_phono3py(
     ----------
     phono3py : Phono3py
         Phono3py instance.
-    confs : dict
+    confs_dict : dict
         This contains the settings and command options that the user set.
     log_level : int
         Log level. 0 means quiet.
@@ -135,6 +135,11 @@ def finalize_phono3py(
         phono3py.yaml is written in this filename.
 
     """
+    if filename is None:
+        yaml_filename = "phono3py.yaml"
+    else:
+        yaml_filename = filename
+
     if displacements_mode:
         _calculator = phono3py.calculator
     else:
@@ -144,19 +149,19 @@ def finalize_phono3py(
     yaml_settings = {"force_sets": False, "displacements": displacements_mode}
 
     ph3py_yaml = Phono3pyYaml(
-        configuration=confs, physical_units=_physical_units, settings=yaml_settings
+        configuration=confs_dict, physical_units=_physical_units, settings=yaml_settings
     )
     ph3py_yaml.set_phonon_info(phono3py)
     ph3py_yaml.calculator = _calculator
-    with open(filename, "w") as w:
+    with open(yaml_filename, "w") as w:
         w.write(str(ph3py_yaml))
 
     if log_level > 0:
         print("")
         if displacements_mode:
-            print('Displacement dataset was written in "%s".' % filename)
+            print(f'Displacement dataset was written in "{yaml_filename}".')
         else:
-            print('Summary of calculation was written in "%s".' % filename)
+            print(f'Summary of calculation was written in "{yaml_filename}".')
         print_end()
     sys.exit(0)
 
@@ -233,7 +238,9 @@ def read_phono3py_settings(args, argparse_control, log_level):
         file_exists(args.filename[0], log_level)
         if load_phono3py_yaml:
             phono3py_conf_parser = Phono3pyConfParser(
-                args=args, default_settings=argparse_control
+                filename=args.conf_filename,
+                args=args,
+                default_settings=argparse_control,
             )
             cell_filename = args.filename[0]
         else:
@@ -246,13 +253,18 @@ def read_phono3py_settings(args, argparse_control, log_level):
                 )
                 cell_filename = phono3py_conf_parser.settings.cell_filename
     else:
-        phono3py_conf_parser = Phono3pyConfParser(args=args)
+        if load_phono3py_yaml:
+            phono3py_conf_parser = Phono3pyConfParser(
+                args=args, filename=args.conf_filename
+            )
+        else:
+            phono3py_conf_parser = Phono3pyConfParser(args=args)
         cell_filename = phono3py_conf_parser.settings.cell_filename
 
-    confs = phono3py_conf_parser.confs.copy()
+    confs_dict = phono3py_conf_parser.confs.copy()
     settings = phono3py_conf_parser.settings
 
-    return settings, confs, cell_filename
+    return settings, confs_dict, cell_filename
 
 
 def create_FORCES_FC2_from_FORCE_SETS_then_exit(log_level):
@@ -997,10 +1009,12 @@ def main(**argparse_control):
     if load_phono3py_yaml:
         input_filename = None
         output_filename = None
+        output_yaml_filename = args.output_yaml_filename
     else:
         (input_filename, output_filename) = get_input_output_filenames_from_args(args)
+        output_yaml_filename = None
 
-    settings, confs, cell_filename = read_phono3py_settings(
+    settings, confs_dict, cell_filename = read_phono3py_settings(
         args, argparse_control, log_level
     )
 
@@ -1067,7 +1081,7 @@ def main(**argparse_control):
 
         finalize_phono3py(
             phono3py,
-            confs,
+            confs_dict,
             log_level,
             displacements_mode=True,
             filename="phono3py_disp.yaml",
@@ -1359,4 +1373,4 @@ def main(**argparse_control):
                 + "-" * 11
             )
 
-    finalize_phono3py(phono3py, confs, log_level)
+    finalize_phono3py(phono3py, confs_dict, log_level, filename=output_yaml_filename)

phono3py/cui/settings.py

@@ -81,6 +81,7 @@ class Phono3pySettings(Settings):
         "read_gamma": False,
         "read_phonon": False,
         "read_pp": False,
+        "output_yaml_filename": None,
         "phonon_supercell_matrix": None,
         "pinv_cutoff": 1.0e-8,
         "pinv_solver": 0,
@@ -243,6 +244,10 @@ class Phono3pySettings(Settings):
         """Set num_points_in_batch."""
         self._v["num_points_in_batch"] = val
 
+    def set_output_yaml_filename(self, val):
+        """Set output_yaml_filename."""
+        self._v["output_yaml_filename"] = val
+
     def set_phonon_supercell_matrix(self, val):
         """Set phonon_supercell_matrix."""
         self._v["phonon_supercell_matrix"] = val
@@ -507,6 +512,10 @@ class Phono3pyConfParser(ConfParser):
             if num_points_in_batch is not None:
                 self._confs["num_points_in_batch"] = num_points_in_batch
 
+        if "output_yaml_filename" in self._args:
+            if self._args.output_yaml_filename is not None:
+                self._confs["output_yaml_filename"] = self._args.output_yaml_filename
+
         if "pinv_cutoff" in self._args:
             if self._args.pinv_cutoff is not None:
                 self._confs["pinv_cutoff"] = self._args.pinv_cutoff
@@ -661,7 +670,11 @@ class Phono3pyConfParser(ConfParser):
                 self.set_parameter(conf_key, int(confs[conf_key]))
 
             # string
-            if conf_key in ("conductivity_type", "create_forces_fc3_file"):
+            if conf_key in (
+                "conductivity_type",
+                "create_forces_fc3_file",
+                "output_yaml_filename",
+            ):
                 self.set_parameter(conf_key, confs[conf_key])
 
             # specials
@@ -868,6 +881,10 @@ class Phono3pyConfParser(ConfParser):
         if "max_freepath" in params:
             self._settings.set_max_freepath(params["max_freepath"])
 
+        # Output yaml filename instead of default filename of phono3py.yaml.
+        if "output_yaml_filename" in params:
+            self._settings.set_output_yaml_filename(params["output_yaml_filename"])
+
         # Cutoff frequency for pseudo inversion of collision matrix
         if "pinv_cutoff" in params:
             self._settings.set_pinv_cutoff(params["pinv_cutoff"])