CodeEntropy 2.2.0__py3-none-any.whl → 2.2.2__py3-none-any.whl

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Files changed (7) hide show
  1. CodeEntropy/__init__.py +1 -1
  2. CodeEntropy/entropy/nodes/vibrational.py +2 -2
  3. {codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/METADATA +1 -1
  4. {codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/RECORD +7 -7
  5. {codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/WHEEL +0 -0
  6. {codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/entry_points.txt +0 -0
  7. {codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/licenses/LICENSE +0 -0
CodeEntropy/__init__.py CHANGED
@@ -8,4 +8,4 @@ entropy estimates, supporting a wide range of applications in molecular simulati
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  and statistical mechanics.
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  """
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- __version__ = "2.2.0"
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+ __version__ = "2.2.2"
CodeEntropy/entropy/nodes/vibrational.py CHANGED
@@ -323,7 +323,7 @@ class VibrationalEntropyNode:
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  EntropyPair containing translational entropy (from force covariance) and
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  rotational entropy (from torque covariance).
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  """
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- if fmat is None or tmat is None:
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+ if fmat is None and tmat is None:
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  return EntropyPair(trans=0.0, rot=0.0)
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  f = self._mat_ops.filter_zero_rows_columns(
@@ -333,7 +333,7 @@ class VibrationalEntropyNode:
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  np.asarray(tmat), atol=self._zero_atol
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  )
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- if f.size == 0 or t.size == 0:
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+ if f.size == 0 and t.size == 0:
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  return EntropyPair(trans=0.0, rot=0.0)
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  s_trans = ve.vibrational_entropy_calculation(
{codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: CodeEntropy
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- Version: 2.2.0
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+ Version: 2.2.2
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  Summary: CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.
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  Keywords: entropy,macromolecular systems,MD simulation
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  Author-email: Arghya 'Argo' Chakravorty <arghyac@umich.edu>, Donald Chung-HK <donald.chung@stfc.ac.uk>, Sarah Fegan <sarah.fegan@stfc.ac.uk>, James Gebbie-Rayet <james.gebbie@stfc.ac.uk>, Sarah Harris <sarah.harris@sheffield.ac.uk>, Richard Henchman <rhen7213@uni.sydney.edu.au>, Jonathan Higham <j.higham4@lancaster.ac.uk>, Jas Kalayan <jas.kalayan@stfc.ac.uk>, Ioana Papa <iapapa1@sheffield.ac.uk>
{codeentropy-2.2.0.dist-info → codeentropy-2.2.2.dist-info}/RECORD RENAMED
@@ -1,4 +1,4 @@
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- CodeEntropy/__init__.py,sha256=9Nwd6on8puYL8-NIcpN8_LZAY7vc693uJazVlYgBISg,404
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+ CodeEntropy/__init__.py,sha256=C6n958v2RjlMuwZX0VCRm9fAX_m-4FwXr1fxwP1R9Hc,404
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  CodeEntropy/__main__.py,sha256=5i_ZrxQaq0q2aPllbB4SZ6BApV6oUFCgx0cGyjfMPrU,108
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  CodeEntropy/cli.py,sha256=xgSgagCV6HQ3CoXUpG7p7Ef5hCExgxp7orz6dZZWA6c,960
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  CodeEntropy/config/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -17,7 +17,7 @@ CodeEntropy/entropy/nodes/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJW
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  CodeEntropy/entropy/nodes/aggregate.py,sha256=4SyXP1_bM0IesOuqflRLvPgEfFu0PmKiEm4EFgnNxwg,3062
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  CodeEntropy/entropy/nodes/configurational.py,sha256=-3j2ji_p-twPjZyjQ1T3tgN0pYLSIof9any1w5NI2as,7135
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  CodeEntropy/entropy/nodes/orientational.py,sha256=yPN_XRJ1LOxJ7hOE2cnsjIbgQlI2avM1g3mFbGhW6fM,2481
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- CodeEntropy/entropy/nodes/vibrational.py,sha256=6ILiFV7MMn5sY4JWqXQbu4AF6imZdxJ10mQKvQu1A8E,16976
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+ CodeEntropy/entropy/nodes/vibrational.py,sha256=3uhRqaMpK8u7QK2SDQ6RLRcr2rS3sPh6-GlTaNdTFWw,16978
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  CodeEntropy/levels/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  CodeEntropy/levels/axes.py,sha256=776jtKiv9n3crGHnqSUA15X_5HYRQWDODFL-Hyp890w,25335
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  CodeEntropy/levels/dihedrals.py,sha256=AkIoXYVj4Wo6xC5Mby5uL3LV4BgLdfDXVnyJO7hUJFM,19811
@@ -41,8 +41,8 @@ CodeEntropy/molecules/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3h
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  CodeEntropy/molecules/grouping.py,sha256=rlRVbRcxS_bPCZV8yoOCZKSpLS1F5AdpdIhaK2nWf1U,6426
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  CodeEntropy/results/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  CodeEntropy/results/reporter.py,sha256=ZmCEKhh_h7-0JGumlyrpH0Y-FaG8aGv-KkzdRAamEAQ,18368
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- codeentropy-2.2.0.dist-info/entry_points.txt,sha256=8Oa3H9ErsrGtx5Hc6hIHOw73wK3Ylkvfgtl_4cBb_GU,52
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- codeentropy-2.2.0.dist-info/licenses/LICENSE,sha256=hgMaAAVW1Q6dL586OHoz8vFO-6BYn-d2aAFBpVQylFc,1072
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- codeentropy-2.2.0.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
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- codeentropy-2.2.0.dist-info/METADATA,sha256=D7rlREgfJGGI1MOMIMY8WFNnYZtlqiL_gSmpv7tzWt8,6490
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- codeentropy-2.2.0.dist-info/RECORD,,
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+ codeentropy-2.2.2.dist-info/entry_points.txt,sha256=8Oa3H9ErsrGtx5Hc6hIHOw73wK3Ylkvfgtl_4cBb_GU,52
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+ codeentropy-2.2.2.dist-info/licenses/LICENSE,sha256=hgMaAAVW1Q6dL586OHoz8vFO-6BYn-d2aAFBpVQylFc,1072
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+ codeentropy-2.2.2.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
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+ codeentropy-2.2.2.dist-info/METADATA,sha256=Emde7HhbOR1ObgxpPTibuOCRrO8n3sXPXxZhWHySGnk,6490
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+ codeentropy-2.2.2.dist-info/RECORD,,