Updated environment, let's see if this works

Author: RandomDefaultUser

pipeline/mala_cpu_base_environment.yml

@@ -3,14 +3,14 @@ channels:
   - conda-forge
   - defaults
 dependencies:
-  - python=3.10.4
+  - python=3.13.3
   - pip
   - numpy
   - scipy
   - optuna
   - pandas
   - ase
-  - pytorch-cpu<2.6.0
+  - pytorch-cpu<=2.6.0
   - mpmath
   - tensorboard
   - scikit-spatial

pipeline/mala_cpu_environment.yml

@@ -1,158 +1,159 @@
 name: mala-cpu
 channels:
   - conda-forge
-  - defaults
 dependencies:
-  - _libgcc_mutex=0.1
   - _openmp_mutex=4.5
-  - absl-py=2.1.0
-  - alembic=1.14.1
+  - absl-py=2.2.0
+  - alembic=1.16.1
   - annotated-types=0.7.0
-  - ase=3.24.0
+  - ase=3.25.0
   - blinker=1.9.0
+  - brotli=1.1.0
   - brotli-bin=1.1.0
   - brotli-python=1.1.0
   - bzip2=1.0.8
-  - c-ares=1.34.4
-  - ca-certificates=2025.1.31
-  - certifi=2025.1.31
-  - charset-normalizer=3.4.1
-  - click=8.1.8
+  - c-ares=1.34.5
+  - ca-certificates=2025.4.26
+  - certifi=2025.4.26
+  - cffi=1.17.1
+  - charset-normalizer=3.4.2
+  - click=8.2.1
   - colorama=0.4.6
   - colorlog=6.9.0
+  - contourpy=1.3.2
+  - cpython=3.13.3
   - cycler=0.12.1
   - deprecated=1.2.18
-  - filelock=3.17.0
-  - flask=3.1.0
-  - freetype=2.12.1
-  - fsspec=2025.2.0
+  - filelock=3.18.0
+  - flask=3.1.1
+  - fonttools=4.58.0
+  - freetype=2.13.3
+  - fsspec=2025.5.0
   - gmp=6.3.0
+  - gmpy2=2.2.1
+  - greenlet=3.2.2
+  - grpcio=1.71.0
   - h2=4.2.0
   - hpack=4.1.0
   - hyperframe=6.1.0
+  - icu=75.1
   - idna=3.10
-  - importlib-metadata=8.6.1
+  - importlib-metadata=8.7.0
   - itsdangerous=2.2.0
-  - jinja2=3.1.5
+  - jinja2=3.1.6
+  - kiwisolver=1.4.7
   - lcms2=2.17
   - ld_impl_linux-64=2.43
   - lerc=4.0.0
-  - libabseil=20240722.0
+  - libabseil=20250127.1
   - libblas=3.9.0
   - libbrotlicommon=1.1.0
   - libbrotlidec=1.1.0
   - libbrotlienc=1.1.0
   - libcblas=3.9.0
-  - libdeflate=1.23
+  - libdeflate=1.24
+  - libexpat=2.7.0
   - libffi=3.4.6
-  - libgcc=14.2.0
-  - libgcc-ng=14.2.0
-  - libgfortran=14.2.0
-  - libgfortran5=14.2.0
-  - libgrpc=1.67.1
+  - libfreetype=2.13.3
+  - libfreetype6=2.13.3
+  - libgcc=15.1.0
+  - libgcc-ng=15.1.0
+  - libgfortran=15.1.0
+  - libgfortran5=15.1.0
+  - libgrpc=1.71.0
   - libhwloc=2.11.2
   - libiconv=1.18
-  - libjpeg-turbo=3.0.0
+  - libjpeg-turbo=3.1.0
   - liblapack=3.9.0
-  - liblzma=5.6.4
-  - liblzma-devel=5.6.4
-  - libnsl=2.0.1
-  - libopenblas=0.3.29
+  - liblzma=5.8.1
+  - libmpdec=4.0.0
   - libpng=1.6.47
-  - libprotobuf=5.28.3
+  - libprotobuf=5.29.3
   - libre2-11=2024.07.02
-  - libsqlite=3.49.1
-  - libstdcxx=14.2.0
-  - libstdcxx-ng=14.2.0
+  - libsqlite=3.49.2
+  - libstdcxx=15.1.0
+  - libstdcxx-ng=15.1.0
   - libtiff=4.7.0
-  - libtorch=2.5.1
+  - libtorch=2.6.0
   - libuuid=2.38.1
   - libuv=1.50.0
   - libwebp-base=1.5.0
   - libxcb=1.17.0
-  - libxml2=2.13.6
+  - libxml2=2.13.8
   - libzlib=1.3.1
-  - llvm-openmp=19.1.7
-  - mako=1.3.9
-  - markdown=3.6
-  - matplotlib-base=3.10.0
-  - mendeleev=0.20.1
+  - llvm-openmp=20.1.5
+  - mako=1.3.10
+  - markdown=3.8
+  - markupsafe=3.0.2
+  - matplotlib-base=3.10.3
+  - mendeleev=1.0.0
   - mkl=2024.2.2
   - mpc=1.3.1
   - mpfr=4.2.1
   - mpmath=1.3.0
   - munkres=1.1.4
   - ncurses=6.5
   - networkx=3.4.2
+  - numpy=2.2.6
   - openjpeg=2.5.3
-  - openssl=3.4.1
-  - optuna=4.2.1
-  - packaging=24.2
-  - pip=25.0.1
+  - openssl=3.5.0
+  - optree=0.15.0
+  - optuna=4.3.0
+  - packaging=25.0
+  - pandas=2.2.3
+  - pillow=11.2.1
+  - pip=25.1.1
+  - protobuf=5.29.3
   - pthread-stubs=0.4
+  - pybind11=2.13.6
+  - pybind11-global=2.13.6
   - pycparser=2.22
-  - pydantic=2.10.6
+  - pydantic=2.11.4
+  - pydantic-core=2.33.2
   - pyfiglet=0.8.post1
   - pygments=2.19.1
-  - pyparsing=3.2.1
+  - pyparsing=3.2.3
   - pysocks=1.7.1
-  - python=3.10.4
+  - python=3.13.3
   - python-dateutil=2.9.0.post0
-  - python-tzdata=2025.1
-  - python_abi=3.10
-  - pytorch=2.5.1
-  - pytorch-cpu=2.5.1
-  - pytz=2024.1
+  - python-tzdata=2025.2
+  - python_abi=3.13
+  - pytorch=2.6.0
+  - pytorch-cpu=2.6.0
+  - pytz=2025.2
+  - pyyaml=6.0.2
   - qhull=2020.2
   - re2=2024.07.02
   - readline=8.2
   - requests=2.32.3
-  - scikit-spatial=8.1.0
+  - scikit-spatial=9.0.1
+  - scipy=1.15.2
   - setuptools=75.8.2
   - six=1.17.0
   - sleef=3.8
-  - sqlite=3.49.1
-  - sympy=1.13.3
+  - sqlalchemy=2.0.41
+  - sympy=1.14.0
   - tbb=2021.13.0
   - tensorboard=2.19.0
+  - tensorboard-data-server=0.7.0
   - tk=8.6.13
+  - tomli=2.2.1
   - tqdm=4.67.1
-  - typing-extensions=4.12.2
-  - typing_extensions=4.12.2
-  - tzdata=2025a
-  - urllib3=2.3.0
+  - typing-extensions=4.13.2
+  - typing-inspection=0.4.1
+  - typing_extensions=4.13.2
+  - tzdata=2025b
+  - urllib3=2.4.0
   - werkzeug=3.1.3
-  - wheel=0.45.1
+  - wrapt=1.17.2
   - xorg-libxau=1.0.12
   - xorg-libxdmcp=1.1.5
-  - 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
+  - zstandard=0.23.0
+  - zstd=1.5.7
   - pip:
-    - brotli==1.1.0
-    - cffi==1.17.1
-    - contourpy==1.3.1
-    - fonttools==4.56.0
-    - gmpy2==2.1.5
-    - greenlet==3.1.1
-    - grpcio==1.67.1
-    - kiwisolver==1.4.7
-    - markupsafe==3.0.2
-    - matplotlib==3.10.0
-    - numpy==1.26.4
-    - openpmd-api==0.16.1
-    - pandas==2.2.3
-    - pillow==11.1.0
-    - protobuf==5.28.3
-    - pydantic-core==2.27.2
-    - pyyaml==6.0.2
-    - scipy==1.15.2
-    - sqlalchemy==2.0.38
-    - tensorboard-data-server==0.7.0
-    - torch==2.5.1.post108
-    - unicodedata2==16.0.0
-    - wrapt==1.17.2
-    - zstandard==0.23.0
+      - meson==1.8.0
+      - ninja==1.11.1.4
+      - openpmd-api==0.16.1
+