orto 1.7.0__py3-none-any.whl → 1.8.0__py3-none-any.whl

orto/__version__.py

@@ -1 +1 @@
-__version__ = '1.7.0'
+__version__ = '1.8.0'

orto/cli.py

@@ -820,8 +820,11 @@ def plot_abs_func(uargs, save_data_only=False):
 
     # Find unique name from multiple file names
     if len(uargs.output_file) > 1:
-        base_names = [of.stem for of in uargs.output_file]
-        unique_names = ut.find_unique_substring(base_names)
+        if uargs.unique_names:
+            base_names = [of.stem for of in uargs.output_file]
+            unique_names = ut.find_unique_substring(base_names)
+        else:
+            unique_names = [of.stem for of in uargs.output_file]
         legend = True
     else:
         legend = False
@@ -942,7 +945,7 @@ def plot_abs_func(uargs, save_data_only=False):
         if save_data_only:
             # Save spectrum data to file
             abs_data.save_spectrum_data(
-                f'absorption_spectrum_{output_file}.csv',
+                f'absorption_spectrum_{output_file.stem}.csv',
                 comments='Data from {}\nfwhm={}, lineshape={}\nintensities={}'.format( # noqa
                     output_file,
                     uargs.linewidth,
@@ -951,18 +954,18 @@ def plot_abs_func(uargs, save_data_only=False):
                 )
             )
             abs_data.save_transition_data(
-                f'transition_data_{output_file}.csv',
+                f'transition_data_{output_file.stem}.csv',
                 comments='Data from {}\nintensities={}'.format(
                     output_file,
                     uargs.intensities
                 )
             )
             ut.cprint(
-                f'Saved absorption data to absorption_spectrum_{output_file}.csv', # noqa
+                f'Saved absorption data to absorption_spectrum_{output_file.stem}.csv', # noqa
                 'cyan'
             )
             ut.cprint(
-                f'Saved absorption spectrum data to transition_data_{output_file}.csv', # noqa
+                f'Saved absorption spectrum data to transition_data_{output_file.stem}.csv', # noqa
                 'cyan'
             )
         else:
@@ -987,7 +990,7 @@ def plot_abs_func(uargs, save_data_only=False):
 
     if not save_data_only:
         if _SAVE_CONV[uargs.plot]:
-            savename = f'absorption_spectrum_{output_file}.png'
+            savename = f'absorption_spectrum_{output_file.stem}.png'
             plt.savefig(savename, dpi=500)
             ut.cprint(f'Saved image to {savename}', 'cyan')
 
@@ -2159,6 +2162,16 @@ def read_args(arg_list=None):
         )
     )
 
+    plot_abs.add_argument(
+        '--unique_names',
+        action='store_true',
+        default=False,
+        help=(
+            'Attempt to shorten file names in plot legend\n'
+            'Default: %(default)s'
+        )
+    )
+
     plot_xes = plot_parser.add_parser(
         'xes',
         description='Plots XES from CI calculation output',

{orto-1.7.0.dist-info → orto-1.8.0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.7.0
+Version: 1.8.0
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.7.0.dist-info → orto-1.8.0.dist-info}/RECORD

@@ -1,6 +1,6 @@
 orto/__init__.py,sha256=IedlltYr3qYZxChNUdz62qogXA9Pos_MUvXdGXqAa0E,41
-orto/__version__.py,sha256=ZKj0X3okn4mK4HiX_1UKKuGOzcIskftLiHEMJogbUYY,22
-orto/cli.py,sha256=uiEr5CfGoZ9dalSjExw-6RxMDcODKtzwkWdrYMB0t88,80401
+orto/__version__.py,sha256=xM8KgdV4KJGZbMUy8tPzc62kL9LzIER0XAX4CTGiDFM,22
+orto/cli.py,sha256=Jbrc08vGV9OZY5G44sd7M_c56UC8hYI08ZC87HRyPtI,80777
 orto/constants.py,sha256=anxaiTykO8Q_CXliR7zuOAdnXZrQ2-C4ndaviyl7kGc,419
 orto/data.py,sha256=cNO8gQj6aZP-xriWUY2HchZ6iWZxVZnlrvAD4qhWT_o,14436
 orto/exceptions.py,sha256=D7oNeAEGeJNt5thzt6PaCn5FY6JcbJOWUE1N1LVhhuE,159
@@ -9,9 +9,9 @@ orto/input.py,sha256=N8JbySSVEC_qmXZ7ppJsZ7Z1qel6PfalGYRtnX1hJ6U,9900
 orto/job.py,sha256=SM0nlc_bqhhPvfuuykhMvaUnkwC3Gp-6RvYw_a0TyGc,5855
 orto/plotter.py,sha256=IATM7vBauT3StFXqk_4DKzCSiTnUunrCeNYRBKM3eUE,17695
 orto/utils.py,sha256=GcMZ9uebOSnkPQT_U5O0X49LUtTu8YpXZxEsNKgXNTY,9838
-orto-1.7.0.dist-info/licenses/LICENSE,sha256=46mU2C5kSwOnkqkw9XQAJlhBL2JAf1_uCD8lVcXyMRg,7652
-orto-1.7.0.dist-info/METADATA,sha256=qkvcsk4bG2bdtxhiFCUKHj9cA_s0QEn3pShfEIrc6X0,1184
-orto-1.7.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-orto-1.7.0.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
-orto-1.7.0.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
-orto-1.7.0.dist-info/RECORD,,
+orto-1.8.0.dist-info/licenses/LICENSE,sha256=46mU2C5kSwOnkqkw9XQAJlhBL2JAf1_uCD8lVcXyMRg,7652
+orto-1.8.0.dist-info/METADATA,sha256=RAh5Qee-q9kSlf3Qpi9Egt0LZw6-t6a_dAUfJnCXN4A,1184
+orto-1.8.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+orto-1.8.0.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
+orto-1.8.0.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
+orto-1.8.0.dist-info/RECORD,,