orto 1.0.4__py3-none-any.whl → 1.0.5__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- orto/__version__.py +1 -1
- orto/cli.py +4 -1
- {orto-1.0.4.dist-info → orto-1.0.5.dist-info}/METADATA +1 -1
- {orto-1.0.4.dist-info → orto-1.0.5.dist-info}/RECORD +7 -7
- {orto-1.0.4.dist-info → orto-1.0.5.dist-info}/WHEEL +0 -0
- {orto-1.0.4.dist-info → orto-1.0.5.dist-info}/entry_points.txt +0 -0
- {orto-1.0.4.dist-info → orto-1.0.5.dist-info}/top_level.txt +0 -0
orto/__version__.py
CHANGED
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@@ -1 +1 @@
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1
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-
__version__ = '1.0.
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1
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+
__version__ = '1.0.5'
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orto/cli.py
CHANGED
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@@ -872,13 +872,16 @@ def extract_orbs_func(uargs, save=True) -> None:
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872
872
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# if no rows greater than threshold, skip
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873
873
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if not len(mo[mo > uargs.threshold]):
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874
874
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continue
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875
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-
print(f'MO #{mo_num} (Occ={occupancies[mo_num]}, E={energies[mo_num]: .5f}):') # noqa
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876
875
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_output = ''
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876
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+
total = 0.
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877
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for row, val in mo.items():
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878
878
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if val > uargs.threshold and row[1] in uargs.elements:
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879
879
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_output += f' {row[1]+str(row[0]):5} {row[2]:5} : {val:>5.1f} %\n' # noqa
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880
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+
total += val
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880
881
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if len(_output):
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882
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print(f'MO #{mo_num} (Occ={occupancies[mo_num]}, E={energies[mo_num]: .5f}):') # noqa
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881
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print(_output)
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884
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print(f' Total: {total:>5.1f} %\n')
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882
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return
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884
887
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@@ -1,6 +1,6 @@
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1
1
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orto/__init__.py,sha256=IedlltYr3qYZxChNUdz62qogXA9Pos_MUvXdGXqAa0E,41
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2
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-
orto/__version__.py,sha256=
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3
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-
orto/cli.py,sha256=
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2
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+
orto/__version__.py,sha256=A2hyo7so0ekhMgLqX7oCoQZq9eN8grvMFanPPMDXD7w,22
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3
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+
orto/cli.py,sha256=S05ypFp4NEv1ZVaa4xTSz_oTrAeVwpL1rd8qNRviz8A,61349
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4
4
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orto/constants.py,sha256=2obWYg306Lce4U9Qs4MHg1yZq7SHFkazG-cnkD5svpo,343
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5
5
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orto/exceptions.py,sha256=D7oNeAEGeJNt5thzt6PaCn5FY6JcbJOWUE1N1LVhhuE,159
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6
6
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orto/extractor.py,sha256=tO2oFf6Cgwdnh_m1v8r1rXQO2_FL7s-1KBqLPy6zNco,67384
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@@ -8,8 +8,8 @@ orto/input.py,sha256=cVhApyjCbqIDA0uRGqmt3UwKEn7djPjSWob70Ghg9fw,7060
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8
8
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orto/job.py,sha256=SM0nlc_bqhhPvfuuykhMvaUnkwC3Gp-6RvYw_a0TyGc,5855
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9
9
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orto/plotter.py,sha256=ICrO03T_HGe-H1XKZ2qzsKYdPY44E0PKiXqIQQawd7I,15633
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10
10
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orto/utils.py,sha256=gVfGplkfc6xGYgLMi_7I_yAdWG-QKRaqQdy9v5F4Mck,7279
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11
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-
orto-1.0.
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-
orto-1.0.
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orto-1.0.
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orto-1.0.
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15
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-
orto-1.0.
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11
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+
orto-1.0.5.dist-info/METADATA,sha256=eiqYg-889V2vaRfAufsj5HCBhgVmVjIu_U9u4PUR5n0,1140
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12
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+
orto-1.0.5.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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13
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+
orto-1.0.5.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
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14
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+
orto-1.0.5.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
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15
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+
orto-1.0.5.dist-info/RECORD,,
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File without changes
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File without changes
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File without changes
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