Align python version

.github/workflows/cpu-tests.yml

@@ -170,20 +170,27 @@ jobs:
           # install mala package
           pip --no-cache-dir install -e .[opt,test] --no-build-isolation
 
+
       - name: Check if Conda environment meets the specified requirements
         shell: 'bash -c "docker exec -i mala-cpu bash < {0}"'
         run: |
           # export Conda environment _with_ mala package installed in it (and extra dependencies)
           conda env export -n mala-cpu > env_after.yml
 
+          # This command is necessary because conda includes even editable
+          # packages in an export, at least in the versions we recently used.
+          # That of course leads to the diff failing, since MALA can never
+          # be there before it has been installed.
+          sed -i '/materials-learning-algorithms/d' ./env_after.yml
+
           # if comparison fails, `install/mala_cpu_[base]_environment.yml` needs to be aligned with
           # `requirements.txt` and/or extra dependencies are missing in the Docker Conda environment
 
           if diff --brief env_before.yml env_after.yml
           then
             echo "Files env_before.yml and env_after.yml do not differ."
           else
-            diff --side-by-side --color-always env_before.yml env_after.yml
+            diff --side-by-side env_before.yml env_after.yml
           fi
 
       - name: Download test data repository from RODARE

.github/workflows/gh-pages.yml

@@ -26,7 +26,7 @@ jobs:
       - name: Setup Python
         uses: actions/setup-python@v5
         with:
-          python-version: '3.12'
+          python-version: '3.10.4'
 
       - name: Upgrade pip
         run: python3 -m pip install --upgrade pip
@@ -50,7 +50,7 @@ jobs:
       - name: Setup Python
         uses: actions/setup-python@v5
         with:
-          python-version: '3.12'
+          python-version: '3.10.4'
 
       - name: Upgrade pip
         run: python3 -m pip install --upgrade pip

docs/source/install/installing_mala.rst

@@ -4,8 +4,8 @@ Installing MALA
 Prerequisites
 **************
 
-MALA does not depend on a specific Python version. The most recent Python
-version it has been tested with successfully is Python ``3.10.4``.
+MALA supports any Python version starting from ``3.10.4``. No upper limit on
+Python versions are enforced. The most recent *tested* version is ``3.10.12``.
 
 MALA requires ``torch`` in order to function. As the installation of torch
 depends highly on the architecture you are using, ``torch`` will not

install/mala_cpu_base_environment.yml

@@ -3,7 +3,7 @@ channels:
   - conda-forge
   - defaults
 dependencies:
-  - python>=3.6, <3.9
+  - python=3.10.4
   - pip
   - numpy
   - scipy

install/mala_cpu_environment.yml

@@ -5,154 +5,137 @@ channels:
 dependencies:
   - _libgcc_mutex=0.1
   - _openmp_mutex=4.5
-  - absl-py=1.3.0
-  - aiohttp=3.8.3
-  - aiosignal=1.3.1
-  - alembic=1.9.1
-  - ase=3.22.1
-  - async-timeout=4.0.2
-  - attrs=22.2.0
-  - autopage=0.5.1
-  - backports=1.0
-  - backports.functools_lru_cache=1.6.4
-  - blinker=1.5
-  - brotli=1.0.9
-  - brotli-bin=1.0.9
-  - brotlipy=0.7.0
+  - absl-py=2.1.0
+  - alembic=1.14.0
+  - ase=3.23.0
+  - blinker=1.9.0
+  - brotli-bin=1.1.0
+  - brotli-python=1.0.9
   - bzip2=1.0.8
-  - c-ares=1.18.1
-  - ca-certificates=2022.12.7
-  - cachetools=5.2.0
-  - certifi=2022.12.7
-  - cffi=1.15.1
-  - charset-normalizer=2.1.1
-  - click=8.1.3
-  - cliff=3.10.1
-  - cmaes=0.9.0
-  - cmd2=2.4.2
+  - c-ares=1.34.3
+  - ca-certificates=2024.9.24
+  - click=8.1.7
   - colorama=0.4.6
-  - colorlog=6.7.0
-  - contourpy=1.0.6
-  - cryptography=38.0.4
-  - cycler=0.11.0
-  - flask=2.2.2
-  - fonttools=4.38.0
+  - colorlog=6.9.0
+  - cycler=0.12.1
+  - filelock=3.16.1
+  - flask=3.1.0
   - freetype=2.12.1
-  - frozenlist=1.3.3
-  - google-auth=2.15.0
-  - google-auth-oauthlib=0.4.6
-  - greenlet=2.0.1
-  - grpcio=1.51.1
-  - icu=70.1
-  - idna=3.4
-  - importlib-metadata=4.11.4
-  - importlib_resources=5.10.1
-  - itsdangerous=2.1.2
-  - jinja2=3.1.2
-  - jpeg=9e
-  - kiwisolver=1.4.4
-  - lcms2=2.14
-  - ld_impl_linux-64=2.39
+  - fsspec=2024.10.0
+  - gmp=6.3.0
+  - importlib-metadata=8.5.0
+  - importlib_resources=6.4.5
+  - itsdangerous=2.2.0
+  - jinja2=3.1.4
+  - lcms2=2.16
+  - ld_impl_linux-64=2.43
   - lerc=4.0.0
-  - libabseil=20220623.0
+  - libabseil=20240722.0
   - libblas=3.9.0
-  - libbrotlicommon=1.0.9
-  - libbrotlidec=1.0.9
-  - libbrotlienc=1.0.9
+  - libbrotlicommon=1.1.0
+  - libbrotlidec=1.1.0
+  - libbrotlienc=1.1.0
   - libcblas=3.9.0
-  - libdeflate=1.14
+  - libdeflate=1.22
   - libffi=3.4.2
-  - libgcc-ng=12.2.0
-  - libgfortran-ng=12.3.0
-  - libgfortran5=12.3.0
-  - libgrpc=1.51.1
-  - libhwloc=2.8.0
+  - libgcc=14.2.0
+  - libgcc-ng=14.2.0
+  - libgfortran=14.2.0
+  - libgfortran5=14.2.0
+  - libgrpc=1.67.1
+  - libhwloc=2.11.1
   - libiconv=1.17
+  - libjpeg-turbo=3.0.0
   - liblapack=3.9.0
-  - libnsl=2.0.0
-  - libopenblas=0.3.21
-  - libpng=1.6.39
-  - libprotobuf=3.21.12
-  - libsqlite=3.40.0
-  - libstdcxx-ng=12.2.0
-  - libtiff=4.5.0
-  - libuuid=2.32.1
-  - libwebp-base=1.2.4
-  - libxcb=1.13
-  - libxml2=2.10.3
-  - libzlib=1.2.13
-  - llvm-openmp=15.0.6
-  - mako=1.2.4
-  - markdown=3.4.1
-  - markupsafe=2.1.1
-  - matplotlib-base=3.6.2
-  - mkl=2022.2.1
-  - mpmath=1.2.1
-  - multidict=6.0.2
+  - libnsl=2.0.1
+  - libopenblas=0.3.28
+  - libpng=1.6.44
+  - libprotobuf=5.28.2
+  - libre2-11=2024.07.02
+  - libsqlite=3.47.0
+  - libstdcxx=14.2.0
+  - libstdcxx-ng=14.2.0
+  - libtiff=4.7.0
+  - libtorch=2.5.1
+  - libuuid=2.38.1
+  - libuv=1.49.2
+  - libwebp-base=1.4.0
+  - libxcb=1.17.0
+  - libxml2=2.13.5
+  - libzlib=1.3.1
+  - llvm-openmp=19.1.4
+  - mako=1.3.6
+  - markdown=3.6
+  - matplotlib-base=3.9.2
+  - mkl=2024.2.2
+  - mpc=1.3.1
+  - mpfr=4.2.1
+  - mpmath=1.3.0
   - munkres=1.1.4
-  - ncurses=6.3
-  - ninja=1.11.0
-  - numpy=1.24.0
-  - oauthlib=3.2.2
-  - openjpeg=2.5.0
-  - openssl=3.3.1
-  - optuna=3.0.5
-  - packaging=22.0
-  - pandas=1.5.2
-  - pbr=5.11.0
-  - pillow=9.2.0
-  - pip=22.3.1
-  - prettytable=3.5.0
-  - protobuf=4.21.12
+  - ncurses=6.5
+  - networkx=3.4.2
+  - openjpeg=2.5.2
+  - openssl=3.4.0
+  - optuna=4.1.0
+  - packaging=24.2
+  - pip=24.3.1
   - pthread-stubs=0.4
-  - pyasn1=0.4.8
-  - pyasn1-modules=0.2.7
-  - pycparser=2.21
-  - pyjwt=2.6.0
-  - pyopenssl=22.1.0
-  - pyparsing=3.0.9
-  - pyperclip=1.8.2
-  - pysocks=1.7.1
-  - python=3.8.16
-  - python-dateutil=2.8.2
-  - python_abi=3.8
-  - pytorch=1.13.0
-  - pytorch-cpu=1.13.0
-  - pytz=2022.7
-  - pyu2f=0.1.5
-  - pyyaml=6.0
-  - re2=2022.06.01
-  - readline=8.1.2
-  - requests=2.28.1
-  - requests-oauthlib=1.3.1
-  - rsa=4.9
-  - scipy=1.8.1
-  - scikit-spatial=6.8.1
-  - setuptools=59.8.0
+  - pyparsing=3.2.0
+  - python=3.10.4
+  - python-dateutil=2.9.0.post0
+  - python-tzdata=2024.2
+  - python_abi=3.10
+  - pytorch=2.5.1
+  - pytorch-cpu=2.5.1
+  - pytz=2024.1
+  - qhull=2020.2
+  - re2=2024.07.02
+  - readline=8.2
+  - scikit-spatial=8.0.0
+  - setuptools=75.6.0
   - six=1.16.0
-  - sleef=3.5.1
-  - sqlalchemy=1.4.45
-  - stevedore=4.1.1
-  - tbb=2021.7.0
-  - tensorboard=2.11.0
-  - tensorboard-data-server=0.6.1
-  - tensorboard-plugin-wit=1.8.1
-  - tk=8.6.12
-  - tqdm=4.64.1
-  - typing-extensions=4.4.0
-  - typing_extensions=4.4.0
-  - unicodedata2=15.0.0
-  - urllib3=1.26.13
-  - wcwidth=0.2.5
-  - werkzeug=2.2.2
-  - wheel=0.38.4
-  - xorg-libxau=1.0.9
-  - xorg-libxdmcp=1.1.3
+  - sleef=3.7
+  - sqlite=3.47.0
+  - sympy=1.13.3
+  - tbb=2021.13.0
+  - tensorboard=2.18.0
+  - tk=8.6.13
+  - tqdm=4.67.1
+  - typing-extensions=4.12.2
+  - typing_extensions=4.12.2
+  - tzdata=2024b
+  - werkzeug=3.1.3
+  - wheel=0.45.1
+  - xorg-libxau=1.0.11
+  - xorg-libxdmcp=1.1.5
   - xz=5.2.6
   - yaml=0.2.5
-  - yarl=1.8.1
-  - zipp=3.11.0
-  - zlib=1.2.13
-  - zstd=1.5.5
+  - zipp=3.21.0
+  - zstd=1.5.6
   - pip:
-      - openpmd-api==0.15.2
+    - brotli==1.0.9
+    - certifi==2024.8.30
+    - charset-normalizer==3.4.0
+    - contourpy==1.3.1
+    - fonttools==4.55.0
+    - gmpy2==2.1.5
+    - greenlet==3.1.1
+    - grpcio==1.67.1
+    - idna==3.10
+    - kiwisolver==1.4.7
+    - markupsafe==3.0.2
+    - matplotlib==3.9.2
+    - numpy==1.26.4
+    - oauthlib==3.2.2
+    - openpmd-api==0.15.2
+    - pandas==2.2.3
+    - pillow==11.0.0
+    - protobuf==3.19.6
+    - pysocks==1.7.1
+    - pyyaml==6.0.2
+    - requests==2.32.3
+    - scipy==1.14.1
+    - sqlalchemy==2.0.36
+    - tensorboard-data-server==0.7.0
+    - torch==2.5.1.post103
+    - unicodedata2==15.1.0

setup.py

@@ -41,4 +41,5 @@
     zip_safe=False,
     install_requires=open("requirements.txt").read().splitlines(),
     extras_require=extras,
+    python_requires=">=3.10.4",
 )