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Release version 1.4.5 #181

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merged 4 commits into from
Nov 16, 2023
Merged

Release version 1.4.5 #181

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572d206
Do not shrink bonds and angles to 0.0
martimunicoy Sep 13, 2023
0b8872a
Merge pull request #180 from martimunicoy/alchemistry_fix
martimunicoy Nov 16, 2023
2eb3331
Update releasehistory.rst
martimunicoy Nov 16, 2023
d0f3bd0
Define noarch generic package
martimunicoy Nov 16, 2023
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1 change: 1 addition & 0 deletions devtools/conda/meta.yaml
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Expand Up @@ -10,6 +10,7 @@ source:
build:
script: python -m pip install . --no-deps
number: 0
noarch: python

requirements:
build:
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10 changes: 10 additions & 0 deletions docs/releasehistory.rst
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Expand Up @@ -8,6 +8,16 @@ Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 <https:/
* ``micro`` increments represent bugfix releases or improvements in documentation


1.4.5 - Corrections for alchemistry
-----------------------------------

This is a micro release of peleffy that contains corrections for alchemistry module.

Bugfixes
""""""""
- `PR #180 <https://github.com/martimunicoy/peleffy/pull/180>`_: bug fixes for alchemical topologies


1.4.4 - Corrections for alchemistry and new charge calculator
-------------------------------------------------------------

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8 changes: 4 additions & 4 deletions peleffy/topology/alchemistry.py
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Expand Up @@ -283,12 +283,12 @@ def topology_from_lambda_set(self, lambda_set):

for bond_idx, bond in enumerate(alchemical_topology.bonds):
if bond_idx in self._exclusive_bonds:
bond.apply_lambda(["spring_constant", "eq_dist"],
bond.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=False)

if bond_idx in self._non_native_bonds:
bond.apply_lambda(["spring_constant", "eq_dist"],
bond.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=True)

Expand All @@ -309,12 +309,12 @@ def topology_from_lambda_set(self, lambda_set):

for angle_idx, angle in enumerate(alchemical_topology.angles):
if angle_idx in self._exclusive_angles:
angle.apply_lambda(["spring_constant", "eq_angle"],
angle.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=False)

if angle_idx in self._non_native_angles:
angle.apply_lambda(["spring_constant", "eq_angle"],
angle.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=True)

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