Downgrade openff-forcefields to 2023.05.1

martimunicoy · Feb 12, 2024 · b04991a · b04991a
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commit b04991a
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Showing 6 changed files with 16 additions and 8 deletions.
diff --git a/.github/workflows/conda.yml b/.github/workflows/conda.yml
@@ -10,7 +10,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macOS-latest]
-        python-version: [3.7, 3.8]
+        python-version: [3.8, 3.9]
     name: Python ${{ matrix.python-version }} at ${{ matrix.os }}
     steps:
       - uses: actions/checkout@v2

diff --git a/.github/workflows/master.yml b/.github/workflows/master.yml
@@ -17,7 +17,7 @@ jobs:
         uses: s-weigand/setup-conda@v1
         with:
           update-conda: true
-          python-version: 3.7
+          python-version: 3.9
           conda-channels: anaconda, omnia, conda-forge, martimunicoy
 
       - name: Install doc dependencies

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -16,7 +16,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest, macOS-latest]
-        python-version: [3.7, 3.8]
+        python-version: [3.8, 3.9]
 
     steps:
     - uses: actions/checkout@v2

diff --git a/devtools/conda/meta.yaml b/devtools/conda/meta.yaml
@@ -27,7 +27,7 @@ requirements:
     - rdkit
     - ambertools
     - openff-toolkit==0.10.7
-    - openff-forcefields==2024.01.0
+    - openff-forcefields==2023.05.1
 
 about:
   home: https://github.com/martimunicoy/peleffy

diff --git a/devtools/envs/standard.yaml b/devtools/envs/standard.yaml
@@ -14,4 +14,5 @@ dependencies:
   - ambertools
   - rdkit
   - openff-toolkit==0.10.7
-  - openff-forcefields==2024.01.0
+  - openff-forcefields==2023.05.1
+
diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst
@@ -8,16 +8,23 @@ Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 <https:/
 * ``micro`` increments represent bugfix releases or improvements in documentation
 
 
-1.4.5 - Additional enhancements for alchemistry
------------------------------------------------
+1.4.6 - OpenFF upgrade and enhancements for alchemistry
+-------------------------------------------------------
 
-This is a micro release of peleffy that contains additional enhancements for alchemistry module.
+This is a micro release of peleffy that supports the latest version of openff-toolkit 0.10. It also
+contains additional enhancements for the alchemistry module.
 
 New features
 """"""""""""
+- `PR #182 <https://github.com/martimunicoy/peleffy/pull/182>`_: support openff-toolkit 0.10.7 and openff-forcefield 2.1.0
 - `PR #182 <https://github.com/martimunicoy/peleffy/pull/182>`_: better alchemical structure alignment
 - `PR #182 <https://github.com/martimunicoy/peleffy/pull/182>`_: more lambda types available (vdw1 and vdw2)
 
+Tests added
+"""""""""""
+- `PR #182 <https://github.com/martimunicoy/peleffy/pull/182>`_: corrections for alchemical and mapper tests
+- `PR #182 <https://github.com/martimunicoy/peleffy/pull/182>`_: new test to check forcefield names
+
 
 1.4.5 - Corrections for alchemistry
 -----------------------------------