Merge branch 'main' into lammps_interactive_wrapper

.ci_support/environment-docs.yml

@@ -13,9 +13,9 @@ dependencies:
 - pandas
 - phonopy
 - pyiron_base
-- pymatgen
 - pyscal
 - scipy
 - seekpath
 - scikit-learn
 - spglib
+- structuretoolkit

.ci_support/environment.yml

@@ -1,25 +1,27 @@
 channels:
 - conda-forge
 dependencies:
+- aimsgb =1.1.0
 - ase =3.22.1
+- atomistics =0.1.2
 - coveralls
 - coverage
 - codacy-coverage
 - defusedxml =0.7.1
-- h5py =3.9.0
-- matplotlib-base =3.7.2
+- h5py =3.10.0
+- matplotlib-base =3.8.1
 - mendeleev =0.14.0
-- mp-api =0.33.3
-- numpy =1.24.3
-- pandas =2.0.3
+- mp-api =0.37.5
+- numpy =1.26.0
+- pandas =2.1.3
 - phonopy =2.20.0
 - pint =0.22
-- pyiron_base =0.6.3
+- pyiron_base =0.6.9
 - pylammpsmpi =0.2.6
 - pymatgen =2023.8.10
 - pyscal =2.10.18
-- scikit-learn =1.3.0
-- scipy =1.11.1
+- scikit-learn =1.3.2
+- scipy =1.11.3
 - seekpath =2.1.0
-- spglib =2.0.2
-- structuretoolkit =0.0.6
+- spglib =2.1.0
+- structuretoolkit =0.0.12

.github/workflows/deploy.yml

@@ -1,20 +1,27 @@
+# This workflow is used to upload and deploy a new release to PyPi
+# Based on https://github.com/pypa/gh-action-pypi-publish
+
 name: PyPi Release
 
 on:
     push:
     pull_request:
     workflow_dispatch:
 
-# based on https://github.com/pypa/gh-action-pypi-publish
 jobs:
   build:
+    if: startsWith(github.event.ref, 'refs/tags') || github.event_name == 'release'
     runs-on: ubuntu-latest
-
+    environment:
+      name: pypi
+      url: https://pypi.org/p/pyiron_atomistics
+    permissions:
+      id-token: write
     steps:
     - uses: actions/checkout@v2
     - uses: actions/setup-python@v2
       with:
-        python-version: "3.10"
+        python-version: "3.11"
 
     - name: Install dependencies
       run: >-
@@ -26,8 +33,4 @@ jobs:
       run: >-
         python setup.py sdist bdist_wheel
     - name: Publish distribution 📦 to PyPI
-      if: startsWith(github.event.ref, 'refs/tags') || github.event_name == 'release'
-      uses: pypa/gh-action-pypi-publish@master
-      with:
-        user: __token__
-        password: ${{ secrets.pypi_password }}
+      uses: pypa/gh-action-pypi-publish@release/v1

binder/environment.yml

@@ -16,4 +16,4 @@ dependencies:
 - jupyterlab
 - pyiron-data >=0.0.22
 - sqsgenerator
-- pymatgen
+- structuretoolkit