digichem-core 7.0.3__py3-none-any.whl → 7.0.4__py3-none-any.whl

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Files changed (7) hide show
  1. digichem/__init__.py +2 -2
  2. digichem/result/excited_state.py +2 -2
  3. {digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/METADATA +1 -1
  4. {digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/RECORD +7 -7
  5. {digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/WHEEL +0 -0
  6. {digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/licenses/COPYING.md +0 -0
  7. {digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/licenses/LICENSE +0 -0
digichem/__init__.py CHANGED
@@ -20,7 +20,7 @@ from digichem.datas import get_resource
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  # development = prerelease is not None
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  # # The full version number of this package.
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  # __version__ = "{}.{}.{}{}".format(major_version, minor_version, revision, "-pre.{}".format(prerelease) if development else "")
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- __version__ = "7.0.3"
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+ __version__ = "7.0.4"
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  _v_parts = __version__.split("-")[0].split(".")
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  major_version = int(_v_parts[0])
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  minor_version = int(_v_parts[1])
@@ -39,7 +39,7 @@ __author__ = [
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  ]
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  # Program date (when we were last updated). This is changed automatically.
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- _last_updated_string = "13/11/2025"
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+ _last_updated_string = "18/11/2025"
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  last_updated = datetime.strptime(_last_updated_string, "%d/%m/%Y")
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  # The sys attribute 'frozen' is our flag, '_MEIPASS' is the dir location.
digichem/result/excited_state.py CHANGED
@@ -386,12 +386,12 @@ class Excited_state_transition(Result_object):
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  }
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  @classmethod
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- def list_from_parser(self, parser, threshold = 1e-4):
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+ def list_from_parser(self, parser, threshold = 1e-3):
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  """
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  Create a list of excited state transitions from an output file parser.
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  :param parser: An output file parser.
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- :param threshold: The threshold below which transitions will be discarded.
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+ :param threshold: The probability threshold below which transitions will be discarded.
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  :return: A list of Excited_state_transition objects.
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  """
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  try:
{digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: digichem-core
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- Version: 7.0.3
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+ Version: 7.0.4
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  Summary: Open-source library for Digichem core components
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  Project-URL: Homepage, https://github.com/Digichem-Project/digichem-core
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  Project-URL: Documentation, https://doc.digi-chem.co.uk
{digichem_core-7.0.3.dist-info → digichem_core-7.0.4.dist-info}/RECORD RENAMED
@@ -1,4 +1,4 @@
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- digichem/__init__.py,sha256=B84Ts6PW2ZqvYT-BwIGGzLxtvueP4EqRsxu883KGKa4,2287
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+ digichem/__init__.py,sha256=ipa3qxk5DN3TQ-L8YfzZnk7lQGxUWAHAdmNudIVT4nM,2287
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  digichem/basis.py,sha256=khzIS9A_w8QH2vsXctWr16Bw5TA84_9_Fo-vuveP_5w,4875
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  digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
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  digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
@@ -75,7 +75,7 @@ digichem/result/base.py,sha256=Lahahog9EHEQFP--DClyhiFIoJ0bRFJN37GH-Z2Nu2c,11615
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  digichem/result/dipole_moment.py,sha256=1Z0qksmk7HYyov7318zWJQVXvteCo59DCCXd2rT2-hg,11082
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  digichem/result/emission.py,sha256=XsyOgMtxV6wg9iBpPK-3WSbcIh6ohlZtGybMkuZaEbY,19785
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  digichem/result/energy.py,sha256=iboiQF5Twa-TU9b_Utxg5B5U7RmL3LHtRp6XzmQHG0o,10899
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- digichem/result/excited_state.py,sha256=oYE_kFIMX5yl3U9mANW8FpwLymOjsNEte6ZOEsyuhfM,34580
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+ digichem/result/excited_state.py,sha256=FtQuW3R6yMCJMXmqxutwIleyYWqzDBgQ6O36sjWCSq0,34592
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  digichem/result/ground_state.py,sha256=B8lOalD90uNq_pMHy0JhwYYY3rlWpcFlOHPLSO5CjhQ,3804
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  digichem/result/metadata.py,sha256=Aak2tviK2HXfbr2m97AbNW1myfWVsSBwgT1ISLRKG88,38602
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  digichem/result/multi.py,sha256=IzupKHMcXTf6AReeUCjY9Szy2b4TdOHVtC2Tlb9xg0o,4330
@@ -109,8 +109,8 @@ digichem/test/test_translate.py,sha256=_3FkYottqHZGxMSTJkbcE8dQXhQlrNlVS0FjMopIw
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  digichem/test/util.py,sha256=p7KgyR9VGPstD7y8FH0onIxgY4YCvSCmbtJ-kJggxeA,8798
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  digichem/test/mock/cubegen,sha256=h2HvmW8YbmYDqycnfCJYstZ2yO1uUxErbCWFKgzXaJ8,6781858
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  digichem/test/mock/formchk,sha256=KZWhyJtaMXAGX1Xlx7Ikw9gbncOqLrpYkynz9IMYUlY,756867
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- digichem_core-7.0.3.dist-info/METADATA,sha256=U8v1Q_XijfoHUIsIk6xen6LwW7EbTiQ1AK_kyvp4Fkk,4098
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- digichem_core-7.0.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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- digichem_core-7.0.3.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
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- digichem_core-7.0.3.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
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- digichem_core-7.0.3.dist-info/RECORD,,
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+ digichem_core-7.0.4.dist-info/METADATA,sha256=1gCgEIw92SCdE5UlvMBmkvEjASYpvU-mLI0-mX6_Oa0,4098
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+ digichem_core-7.0.4.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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+ digichem_core-7.0.4.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
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+ digichem_core-7.0.4.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
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+ digichem_core-7.0.4.dist-info/RECORD,,