test CI with changelog alone (#449)

* Update opt-disp-cf.yaml * Update changelog.rst * Update setup.py * Update changelog.rst * Update mace.yaml * Update psi-cf.yaml * Update psi-nightly.yaml * Update psi-nightly.yaml * Update psi-nightly.yaml * Update psi-nightly.yaml * Update CI.yml * Update psi-nightly.yaml * Update changelog.rst
MolSSI · Jun 25, 2024 · 3b9ed2a · 3b9ed2a
1 parent 6b25916
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Showing 6 changed files with 21 additions and 4 deletions.
diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
@@ -171,6 +171,7 @@ jobs:
         python -m pip install . --no-deps
 
     - name: QCEngineRecords
+      if: "(matrix.cfg.label != 'Psi4-1.6')"
       run: |
         qcengine info
         export QCER_VER=`python -c "import qcengine.testing; print(qcengine.testing.QCENGINE_RECORDS_COMMIT)"`

diff --git a/devtools/conda-envs/mace.yaml b/devtools/conda-envs/mace.yaml
@@ -12,8 +12,9 @@ dependencies:
 
   # mace deps
   - pymace
+  - numpy<2.0  # until conda package imposes
 
     # Testing
   - pytest
   - pytest-cov
-  - codecov
+  - codecov
diff --git a/devtools/conda-envs/opt-disp-cf.yaml b/devtools/conda-envs/opt-disp-cf.yaml
@@ -3,7 +3,7 @@ channels:
   - conda-forge
   - nodefaults
 dependencies:
-  - psi4
+  - psi4=1.9.1
   - rdkit
   - mopac
 

diff --git a/devtools/conda-envs/psi-cf.yaml b/devtools/conda-envs/psi-cf.yaml
@@ -4,6 +4,7 @@ channels:
   - conda-forge/label/libint_dev
 dependencies:
   - psi4=1.8
+  - numpy<2
 
     # Core
   - python

diff --git a/docs/source/changelog.rst b/docs/source/changelog.rst
@@ -1,7 +1,7 @@
 Changelog
 =========
 
-.. vX.Y.0 / 2023-MM-DD (Unreleased)
+.. vX.Y.0 / 2024-MM-DD (Unreleased)
 .. --------------------
 ..
 .. Breaking Changes
@@ -28,6 +28,20 @@ Changelog
 .. - UNSOLVED (:issue:`397`) extras failed
 
 
+v0.30.0 / 2024-06-25
+--------------------
+
+New Features
+++++++++++++
+- (:pr:`441`) MACE - Added harness for MACE-OFF23 and local MACE models. @jthorton
+- (:pr:`443`) AIMNET2 - Added harness for AIMNET2 NN ML models. @jthorton
+
+Misc.
++++++
+- (:pr:`445`) CI - fix some test regex issues.
+- (:pr:`449`) Maint - bump the QCElemental compatibility range.
+
+
 v0.29.0 / 2023-10-31
 --------------------
 

diff --git a/setup.py b/setup.py
@@ -28,7 +28,7 @@
         cmdclass=versioneer.get_cmdclass(),
         packages=setuptools.find_packages(),
         setup_requires=[] + pytest_runner,
-        install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.28.0", "pydantic>=1.8.2"],
+        install_requires=["pyyaml", "py-cpuinfo", "psutil", "qcelemental>=0.24.0,<0.30.0", "pydantic>=1.8.2"],
         entry_points={"console_scripts": ["qcengine=qcengine.cli:main"]},
         extras_require={
             "docs": [