Merge branch 'main' into fitsnap

Author: jan-janssen

.ci_support/check.py

@@ -0,0 +1,16 @@
+import tomlkit
+
+
+if __name__ == "__main__":
+    with open("pyproject.toml", "r") as f:
+        data = tomlkit.load(f)
+
+    lst = []
+    for sub_lst in data["project"]["optional-dependencies"].values():
+        for el in sub_lst:
+            lst.append(el)
+
+    data["project"]["dependencies"] += [el for el in set(lst) if not el.startswith("nglview")]
+
+    with open("pyproject.toml", "w") as f:
+        f.writelines(tomlkit.dumps(data))

.ci_support/environment-lammps.yml

@@ -1,5 +1,5 @@
 channels:
 - conda-forge
 dependencies:
-- lammps =2024.02.07
-- fitsnap3 =3.1.0.2
+- lammps =2024.08.29=*openmpi*
+- fitsnap3 =3.1.0.2

.ci_support/environment-old.yml

@@ -15,3 +15,5 @@ dependencies:
 - scipy =1.9.3
 - spglib =1.16.5
 - sqsgenerator =0.2
+- hatchling =1.27.0
+- hatch-vcs =0.4.0

.ci_support/environment.yml

@@ -3,19 +3,21 @@ channels:
 - conda-forge
 dependencies:
 - aimsgb =1.1.1
-- ase =3.23.0
+- ase =3.26.0
 - coverage
-- dscribe =2.1.1
-- matplotlib-base =3.9.1
-- nglview =3.1.2
+- dscribe =2.1.2
+- matplotlib-base =3.10.6
+- nglview =3.1.4
 - notebook
-- numpy =1.26.4
-- phonopy =2.26.5
-- plotly =5.22.0
-- pymatgen =2024.6.10
-- pyscal3 =3.2.6
-- pyxtal =0.6.7
-- scikit-learn =1.5.1
-- scipy =1.14.0
-- spglib =2.5.0
+- numpy =2.3.3
+- phonopy =2.43.2
+- plotly =6.3.1
+- pymatgen =2025.6.14
+- pyscal3 =3.3.0
+- pyxtal =1.1.1
+- scikit-learn =1.7.2
+- scipy =1.16.2
+- spglib =2.6.0
 - sqsgenerator =0.3
+- hatchling =1.27.0
+- hatch-vcs =0.4.0

.ci_support/environment_mini.yml

@@ -1,7 +1,9 @@
 channels:
 - conda-forge
 dependencies:
-- ase =3.23.0
+- ase =3.26.0
 - coverage
-- numpy =1.26.4
-- scipy =1.14.0
+- numpy =2.3.3
+- scipy =1.16.2
+- hatchling =1.27.0
+- hatch-vcs =0.4.0

.coveralls.yml

@@ -19,23 +19,20 @@ jobs:
       id-token: write
     steps:
     - uses: actions/checkout@v4
+    - name: Conda config
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
     - uses: conda-incubator/setup-miniconda@v3
       with:
         python-version: "3.12"
-        mamba-version: "*"
-        channels: conda-forge
-        miniforge-variant: Mambaforge
-        channel-priority: strict
-        auto-update-conda: true
+        miniforge-version: latest
+        condarc-file: .condarc
         environment-file: .ci_support/environment.yml
-    - name: Convert dependencies
-      run: |
-        cp .ci_support/environment-old.yml environment.yml
-        python .ci_support/release.py; cat pyproject.toml
     - name: Build
       shell: bash -l {0}
       run: |
-        pip install versioneer[toml]==0.29
-        python setup.py sdist bdist_wheel
+        cp .ci_support/environment-old.yml environment.yml
+        python .ci_support/release.py; cat pyproject.toml
+        git update-index --assume-unchanged pyproject.toml structuretoolkit/_version.py
+        hatchling build -t sdist -t wheel
     - name: Publish distribution 📦 to PyPI
       uses: pypa/gh-action-pypi-publish@release/v1