Add fc_calculator_options to phonopy.load and some minor updates

phonopy/cui/load.py

@@ -53,6 +53,7 @@ def load(phonopy_yaml=None,  # phonopy.yaml-like must be the first argument.
          force_sets_filename=None,
          force_constants_filename=None,
          fc_calculator=None,
+         fc_calculator_options=None,
          factor=None,
          frequency_scale_factor=None,
          produce_fc=True,
@@ -161,6 +162,11 @@ def load(phonopy_yaml=None,  # phonopy.yaml-like must be the first argument.
         None.
     fc_calculator : str, optional
         Force constants calculator. Currently only 'alm'. Default is None.
+    fc_calculator_options : str, optional
+        Optional parameters that are passed to the external fc-calculator.
+        This is given as one text string. How to parse this depends on the
+        fc-calculator. For alm, each parameter is splitted by comma ',',
+        and each set of key and value pair is written in 'key = value'.
     factor : float, optional
         Phonon frequency unit conversion factor. Unless specified, default
         unit conversion factor for each calculator is used.
@@ -274,6 +280,7 @@ def load(phonopy_yaml=None,  # phonopy.yaml-like must be the first argument.
         force_constants_filename=force_constants_filename,
         force_sets_filename=force_sets_filename,
         fc_calculator=fc_calculator,
+        fc_calculator_options=fc_calculator_options,
         produce_fc=produce_fc,
         symmetrize_fc=symmetrize_fc,
         is_compact_fc=is_compact_fc,

phonopy/cui/phonopy_argparse.py

@@ -301,14 +301,14 @@ def get_parser(fc_symmetry=False,
     parser.add_argument(
         "--nac-method", dest="nac_method", default=None,
         help="Non-analytical term correction method: Gonze (default) or Wang")
-    parser.add_argument(
-        "--nodiag", dest="is_nodiag", action="store_true", default=False,
-        help="Set displacements parallel to axes")
     if fc_symmetry:
         parser.add_argument(
             "--no-fc-symmetry", "--no-sym-fc",
             dest="fc_symmetry", action="store_false",
             default=True, help="Do not symmetrize force constants")
+    parser.add_argument(
+        "--nodiag", dest="is_nodiag", action="store_true", default=False,
+        help="Set displacements parallel to axes")
     parser.add_argument(
         "--nomeshsym", dest="is_nomeshsym", action="store_true", default=False,
         help="Symmetry is not imposed for mesh sampling.")

phonopy/cui/phonopy_script.py

@@ -72,11 +72,11 @@ def print_phonopy():
  |_|                            |_|    |___/""")
 
 
-def print_version(version):
+def print_version(version, package_name="phonopy"):
     try:
         version_text = ('%s' % version).rjust(44)
         import pkg_resources
-        dist = pkg_resources.get_distribution("phonopy")
+        dist = pkg_resources.get_distribution(package_name)
         if dist.has_version():
             ver = dist.version.split('.')
             if len(ver) > 3:
@@ -1244,6 +1244,8 @@ def start_phonopy(**argparse_control):
     if log_level:
         print_phonopy()
         print_version(__version__)
+        if argparse_control.get('load_phonopy_yaml', False):
+            print("Running in phonopy.load mode.")
         print("Python version %d.%d.%d" % sys.version_info[:3])
         import phonopy.structure.spglib as spglib
         print("Spglib version %d.%d.%d" % spglib.get_version())
@@ -1285,24 +1287,21 @@ def read_phonopy_settings(args, argparse_control, log_level):
 
     if len(args.filename) > 0:
         file_exists(args.filename[0], log_level)
-        if load_phonopy_yaml:
-            if log_level:
-                print("Entring phonopy-load mode. "
-                      "Phonopy works similar to phonopy.load.")
-                print("")
-        load_phonopy_yaml = (load_phonopy_yaml or
-                             is_file_phonopy_yaml(args.filename[0]))
         if load_phonopy_yaml:
             phonopy_conf_parser = PhonopyConfParser(
                 args=args, default_settings=argparse_control)
             cell_filename = args.filename[0]
         else:
-            phonopy_conf_parser = PhonopyConfParser(filename=args.filename[0],
-                                                    args=args)
-            cell_filename = phonopy_conf_parser.settings.get_cell_filename()
+            if is_file_phonopy_yaml(args.filename[0]):
+                phonopy_conf_parser = PhonopyConfParser(args=args)
+                cell_filename = args.filename[0]
+            else:
+                phonopy_conf_parser = PhonopyConfParser(
+                    filename=args.filename[0], args=args)
+                cell_filename = phonopy_conf_parser.settings.cell_filename
     else:
         phonopy_conf_parser = PhonopyConfParser(args=args)
-        cell_filename = phonopy_conf_parser.settings.get_cell_filename()
+        cell_filename = phonopy_conf_parser.settings.cell_filename
 
     confs = phonopy_conf_parser.confs.copy()
     settings = phonopy_conf_parser.settings