diff --git a/install/mala_cpu_base_environment.yml b/install/mala_cpu_base_environment.yml index ee106d7b..f9a4979d 100644 --- a/install/mala_cpu_base_environment.yml +++ b/install/mala_cpu_base_environment.yml @@ -14,5 +14,7 @@ dependencies: - mpmath - tensorboard - scikit-spatial + - mendeleev + - sympy - pip: - openpmd-api diff --git a/install/mala_cpu_environment.yml b/install/mala_cpu_environment.yml index 94d8d3a1..8fc16aab 100644 --- a/install/mala_cpu_environment.yml +++ b/install/mala_cpu_environment.yml @@ -6,28 +6,29 @@ dependencies: - _libgcc_mutex=0.1 - _openmp_mutex=4.5 - absl-py=2.1.0 - - alembic=1.14.0 - - ase=3.23.0 + - alembic=1.14.1 + - annotated-types=0.7.0 + - ase=3.24.0 - blinker=1.9.0 + - brotli=1.1.0 - brotli-bin=1.1.0 - - brotli-python=1.0.9 - bzip2=1.0.8 - - c-ares=1.34.3 - - ca-certificates=2024.9.24 - - click=8.1.7 + - c-ares=1.34.4 + - ca-certificates=2025.1.31 + - click=8.1.8 - colorama=0.4.6 - colorlog=6.9.0 - cycler=0.12.1 - - filelock=3.16.1 + - deprecated=1.2.18 + - filelock=3.17.0 - flask=3.1.0 - freetype=2.12.1 - - fsspec=2024.10.0 + - fsspec=2025.2.0 - gmp=6.3.0 - - importlib-metadata=8.5.0 - - importlib_resources=6.4.5 + - importlib-metadata=8.6.1 - itsdangerous=2.2.0 - - jinja2=3.1.4 - - lcms2=2.16 + - jinja2=3.1.5 + - lcms2=2.17 - ld_impl_linux-64=2.43 - lerc=4.0.0 - libabseil=20240722.0 @@ -36,106 +37,108 @@ dependencies: - libbrotlidec=1.1.0 - libbrotlienc=1.1.0 - libcblas=3.9.0 - - libdeflate=1.22 - - libffi=3.4.2 + - libdeflate=1.23 + - libffi=3.4.6 - libgcc=14.2.0 - libgcc-ng=14.2.0 - libgfortran=14.2.0 - libgfortran5=14.2.0 + - libgomp=14.2.0 - libgrpc=1.67.1 - - libhwloc=2.11.1 - - libiconv=1.17 - libjpeg-turbo=3.0.0 - liblapack=3.9.0 + - liblzma=5.6.4 + - liblzma-devel=5.6.4 - libnsl=2.0.1 - - libopenblas=0.3.28 - - libpng=1.6.44 - - libprotobuf=5.28.2 + - libopenblas=0.3.29 + - libpng=1.6.47 + - libprotobuf=5.28.3 - libre2-11=2024.07.02 - - libsqlite=3.47.0 + - libsqlite=3.49.1 - libstdcxx=14.2.0 - libstdcxx-ng=14.2.0 - libtiff=4.7.0 - - libtorch=2.5.1 + - libtorch=2.6.0 - libuuid=2.38.1 - - libuv=1.49.2 - - libwebp-base=1.4.0 + - libuv=1.50.0 + - libwebp-base=1.5.0 - libxcb=1.17.0 - - libxml2=2.13.5 - libzlib=1.3.1 - - llvm-openmp=19.1.4 - - mako=1.3.6 + - mako=1.3.9 - markdown=3.6 - - matplotlib-base=3.9.2 - - mkl=2024.2.2 + - matplotlib-base=3.10.0 + - mendeleev=0.20.1 - mpc=1.3.1 - mpfr=4.2.1 - mpmath=1.3.0 - munkres=1.1.4 - ncurses=6.5 - networkx=3.4.2 - - openjpeg=2.5.2 - - openssl=3.4.0 - - optuna=4.1.0 + - nomkl=1.0 + - openjpeg=2.5.3 + - openssl=3.4.1 + - optuna=4.2.1 - packaging=24.2 - - pip=24.3.1 + - pip=25.0.1 - pthread-stubs=0.4 - - pyparsing=3.2.0 + - pybind11=2.13.6 + - pybind11-global=2.13.6 + - pydantic=2.10.6 + - pyfiglet=0.8.post1 + - pygments=2.19.1 + - pyparsing=3.2.1 - python=3.10.4 - python-dateutil=2.9.0.post0 - - python-tzdata=2024.2 + - python-tzdata=2025.1 - python_abi=3.10 - - pytorch=2.5.1 - - pytorch-cpu=2.5.1 + - pytorch=2.6.0 + - pytorch-cpu=2.6.0 - 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=3.7 - - sqlite=3.47.0 + - scikit-spatial=8.1.0 + - setuptools=75.8.2 + - six=1.17.0 + - sleef=3.8 + - sqlite=3.49.1 - sympy=1.13.3 - - tbb=2021.13.0 - - tensorboard=2.18.0 + - tensorboard=2.19.0 - tk=8.6.13 - tqdm=4.67.1 - typing-extensions=4.12.2 - typing_extensions=4.12.2 - - tzdata=2024b + - tzdata=2025a - werkzeug=3.1.3 - wheel=0.45.1 - - xorg-libxau=1.0.11 + - xorg-libxau=1.0.12 - xorg-libxdmcp=1.1.5 - - xz=5.2.6 + - xz=5.6.4 + - xz-gpl-tools=5.6.4 + - xz-tools=5.6.4 - yaml=0.2.5 - zipp=3.21.0 - - zstd=1.5.6 + - zstd=1.5.7 - pip: - - brotli==1.0.9 - - certifi==2024.8.30 - - charset-normalizer==3.4.0 - contourpy==1.3.1 - - fonttools==4.55.0 + - fonttools==4.56.0 - 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 + - matplotlib==3.10.0 - numpy==1.26.4 - - oauthlib==3.2.2 - - openpmd-api==0.15.2 + - openpmd-api==0.16.1 + - optree==0.14.0 - pandas==2.2.3 - - pillow==11.0.0 - - protobuf==3.19.6 - - pysocks==1.7.1 + - pillow==11.1.0 + - protobuf==5.28.3 + - pydantic-core==2.27.2 - pyyaml==6.0.2 - - requests==2.32.3 - - scipy==1.14.1 - - sqlalchemy==2.0.36 + - scipy==1.15.2 + - sqlalchemy==2.0.38 - tensorboard-data-server==0.7.0 - - torch==2.5.1.post103 - - unicodedata2==15.1.0 + - torch==2.6.0 + - unicodedata2==16.0.0 + - wrapt==1.17.2