Merge pull request #145 from martimunicoy/devel

1.3.2 Release
martimunicoy · Jun 10, 2021 · b60a28e · b60a28e
2 parents d21a852 + 839ce7b
commit b60a28e
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Showing 6 changed files with 23 additions and 13 deletions.
diff --git a/devtools/conda/meta.yaml b/devtools/conda/meta.yaml
@@ -24,7 +24,7 @@ requirements:
     - networkx
     - rdkit
     - ambertools
-    - openforcefield==0.8.3
+    - openff-toolkit==0.9.2
 
 about:
   home: https://github.com/martimunicoy/peleffy

diff --git a/devtools/envs/standard.yaml b/devtools/envs/standard.yaml
@@ -1,7 +1,6 @@
 name: standard
 channels:
   - conda-forge
-  - omnia
 
 dependencies:
   - python
@@ -11,6 +10,7 @@ dependencies:
   - pytest-cov
   - codecov
   - coverage < 5.0
+  - ipython
   - ambertools
   - rdkit
-  - openforcefield ==0.8.3
+  - openff-toolkit==0.9.2
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
 
 
+1.3.2 - Migration and support for openff.toolkit
+---------------------------------------------------------
+
+This is a micro release of peleffy that includes a migration to openff.toolkit to support future releases.
+
+New features
+""""""""""""
+- `PR #144 <https://github.com/martimunicoy/peleffy/pull/144>`_: Migrated openforcefield imports to openff.toolkit
+
+
 1.3.1 - PELE Platform support
 -----------------------------
 
@@ -19,7 +29,7 @@ New features
 
 Bugfixes
 """"""""
-- Minor error when parsing Impact templates.
+- `PR #143 <https://github.com/martimunicoy/peleffy/pull/143>`_: Minor error when parsing Impact templates.
 
 
 1.3.0 - BCE conformations and automatic heteromolecules extraction

diff --git a/peleffy/tests/test_molecule.py b/peleffy/tests/test_molecule.py
@@ -276,7 +276,7 @@ def test_undefined_stereo(self):
         It checks the behaviour when ignoring the stereochemistry
         in the Molecule initialization.
         """
-        from openforcefield.utils.toolkits import UndefinedStereochemistryError
+        from openff.toolkit.utils.toolkits import UndefinedStereochemistryError
         from peleffy.forcefield import OpenForceField
 
         # This should crash due to an undefined stereochemistry error
@@ -328,7 +328,7 @@ def test_from_openff(self):
         It checks the initialization of a peleffy Molecule from an OpenFF
         molecular representation.
         """
-        from openforcefield.topology import Molecule as OpenFFMolecule
+        from openff.toolkit.topology import Molecule as OpenFFMolecule
 
         openff_molecule = OpenFFMolecule.from_smiles('C(C(=O)[O-])C(=O)[OH]')
 

diff --git a/peleffy/topology/molecule.py b/peleffy/topology/molecule.py
@@ -79,7 +79,7 @@ def __init__(self, path=None, smiles=None, pdb_block=None,
         from qcportal and the Open Force Field Toolkit)
 
         >>> import qcportal as ptl
-        >>> from openforcefield.topology import Molecule as OFFMolecule
+        >>> from openff.toolkit.topology import Molecule as OFFMolecule
 
         >>> ds = client.get_collection('OptimizationDataset',
                                        'Kinase Inhibitors: WBO Distributions')

diff --git a/peleffy/utils/toolkits.py b/peleffy/utils/toolkits.py
@@ -782,7 +782,7 @@ def is_available():
             True if OpenForceField is installed, False otherwise.
         """
         try:
-            importlib.import_module('openforcefield')
+            importlib.import_module('openff.toolkit')
             return True
         except ImportError:
             return False
@@ -802,7 +802,7 @@ def from_rdkit(self, molecule):
         molecule : an openforcefield.topology.Molecule object
             The OpenForceField's Molecule
         """
-        from openforcefield.topology.molecule import Molecule
+        from openff.toolkit.topology.molecule import Molecule
 
         rdkit_molecule = molecule.rdkit_molecule
         return Molecule.from_rdkit(
@@ -825,7 +825,7 @@ def get_forcefield(self, forcefield_name):
                      object
             The OpenForceField's forcefield
         """
-        from openforcefield.typing.engines.smirnoff import ForceField
+        from openff.toolkit.typing.engines.smirnoff import ForceField
 
         if isinstance(forcefield_name, str):
             forcefield = ForceField(forcefield_name)
@@ -852,8 +852,8 @@ def get_parameters_from_forcefield(self, forcefield, molecule):
         openforcefield_parameters : dict
             The OpenFF parameters stored in a dict keyed by parameter type
         """
-        from openforcefield.typing.engines.smirnoff import ForceField
-        from openforcefield.topology import Topology
+        from openff.toolkit.typing.engines.smirnoff import ForceField
+        from openff.toolkit.topology import Topology
 
         off_molecule = molecule.off_molecule
         topology = Topology.from_molecules([off_molecule])
@@ -892,7 +892,7 @@ def get_parameter_handler_from_forcefield(self, parameter_handler_name,
                             object
             The ParameterHandler that was requested
         """
-        from openforcefield.typing.engines.smirnoff import ForceField
+        from openff.toolkit.typing.engines.smirnoff import ForceField
 
         if isinstance(forcefield, str):
             forcefield = ForceField(forcefield)