Merge pull request #181 from martimunicoy/devel

Release version 1.4.5
martimunicoy · Nov 16, 2023 · 8094493 · 8094493
2 parents d952ec0 + d0f3bd0
commit 8094493
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diff --git a/devtools/conda/meta.yaml b/devtools/conda/meta.yaml
@@ -10,6 +10,7 @@ source:
 build:
   script: python -m pip install . --no-deps
   number: 0
+  noarch: python
 
 requirements:
   build:

diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst
@@ -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
 -------------------------------------------------------------
 

diff --git a/peleffy/topology/alchemistry.py b/peleffy/topology/alchemistry.py
@@ -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)
 
@@ -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)