Merge main

.ci_support/environment.yml

@@ -1,18 +1,20 @@
 channels:
 - conda-forge
 dependencies:
-- aimsgb =0.1.3
+- aimsgb =1.0.1
 - ase =3.22.1
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib-base =3.7.1
-- numpy =1.24.3
-- phonopy =2.19.1
-- pymatgen =2023.5.31
+- matplotlib-base =3.7.2
+- nglview =3.0.6
+- numpy =1.25.1
+- phonopy =2.20.0
+- plotly =5.15.0
+- pymatgen =2023.7.17
 - pyscal =2.10.18
-- scikit-learn =1.2.2
-- scipy =1.10.1
+- scikit-learn =1.3.0
+- scipy =1.11.1
 - spglib =2.0.2
 - sqsgenerator =0.2
 - pyxtal =0.5.8

.ci_support/environment_mini.yml

@@ -5,6 +5,6 @@ dependencies:
 - coveralls
 - coverage
 - codacy-coverage
-- matplotlib-base =3.7.1
-- numpy =1.24.3
-- scipy =1.10.1
+- matplotlib-base =3.7.2
+- numpy =1.25.1
+- scipy =1.11.1

.github/dependabot.yml

@@ -0,0 +1,8 @@
+version: 2
+updates:
+- package-ecosystem: pip
+  directory: "/"
+  schedule:
+    interval: weekly
+    day: monday
+  open-pull-requests-limit: 10

.github/workflows/deploy.yml

@@ -16,7 +16,7 @@ jobs:
     - uses: actions/checkout@v2
     - uses: actions/setup-python@v2
       with:
-        python-version: "3.10"
+        python-version: "3.11"
 
     - name: Install dependencies
       run: >-

.github/workflows/pypicheck.yml

@@ -20,7 +20,7 @@ jobs:
     - name: Setup Mambaforge
       uses: conda-incubator/setup-miniconda@v2
       with:
-        python-version: '3.10'
+        python-version: '3.11'
         miniforge-variant: Mambaforge
         channels: conda-forge
         channel-priority: strict

.github/workflows/unittests.yml

@@ -44,11 +44,6 @@ jobs:
           label: linux-64-py-3-9
           prefix: /usr/share/miniconda3/envs/my-env
 
-        - operating-system: ubuntu-latest
-          python-version: '3.8'
-          label: linux-64-py-3-8
-          prefix: /usr/share/miniconda3/envs/my-env
-
     steps:
     - uses: actions/checkout@v2
     - name: Setup environment

setup.py

@@ -31,19 +31,19 @@
     packages=find_packages(exclude=["*tests*", "*docs*", "*binder*", "*conda*", "*notebooks*", "*.ci_support*"]),
     install_requires=[
         'ase==3.22.1',
-        'matplotlib==3.7.1',  # ase already requires matplotlib
-        'numpy==1.24.3',  # ase already requires numpy
-        'scipy==1.10.1',  # ase already requires scipy
+        'matplotlib==3.7.2',  # ase already requires matplotlib
+        'numpy==1.25.1',  # ase already requires numpy
+        'scipy==1.11.1',  # ase already requires scipy
     ],
     extras_require={
-        "grainboundary": ['aimsgb==0.1.3', 'pymatgen==2023.5.31'],
+        "grainboundary": ['aimsgb==1.0.1', 'pymatgen==2023.7.17'],
         "pyscal": ['pyscal2==2.10.18'],
-        "nglview": ['nglview==3.0.5'],
-        "plotly": ['plotly==5.14.1'],
-        "clusters": ['scikit-learn==1.2.2'],
+        "nglview": ['nglview==3.0.6'],
+        "plotly": ['plotly==5.15.0'],
+        "clusters": ['scikit-learn==1.3.0'],
         "symmetry": ['spglib==2.0.2'],
-        "surface": ['spglib==2.0.2', 'pymatgen==2023.5.31'],
-        "phonopy": ['phonopy==2.19.1', 'spglib==2.0.2'],
+        "surface": ['spglib==2.0.2', 'pymatgen==2023.7.17'],
+        "phonopy": ['phonopy==2.20.0', 'spglib==2.0.2'],
         "pyxtal": ['pyxtal==0.5.8']
     },
     cmdclass=versioneer.get_cmdclass(),