environment.yml

name: qstack
channels:
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=4.5=1_gnu
  - blas=1.0=mkl
  - ca-certificates=2021.10.26=h06a4308_2
  - certifi=2021.10.8=py39h06a4308_0
  - intel-openmp=2021.4.0=h06a4308_3561
  - ld_impl_linux-64=2.35.1=h7274673_9
  - libffi=3.3=he6710b0_2
  - libgcc-ng=9.3.0=h5101ec6_17
  - libgomp=9.3.0=h5101ec6_17
  - libstdcxx-ng=9.3.0=hd4cf53a_17
  - mkl=2021.4.0=h06a4308_640
  - mkl-service=2.4.0=py39h7f8727e_0
  - mkl_fft=1.3.1=py39hd3c417c_0
  - mkl_random=1.2.2=py39h51133e4_0
  - ncurses=6.3=h7f8727e_2
  - numpy=1.21.2=py39h20f2e39_0
  - numpy-base=1.21.2=py39h79a1101_0
  - openssl=1.1.1l=h7f8727e_0
  - pip=22.3
  - python=3.9.7=h12debd9_1
  - readline=8.1=h27cfd23_0
  - setuptools=58.0.4=py39h06a4308_0
  - six=1.16.0=pyhd3eb1b0_0
  - sqlite=3.37.0=hc218d9a_0
  - tk=8.6.11=h1ccaba5_0
  - tzdata=2021e=hda174b7_0
  - wheel=0.37.0=pyhd3eb1b0_1
  - xz=5.2.5=h7b6447c_0
  - zlib=1.2.11=h7f8727e_4
  - scikit-learn
  - pip:
    - attrs==21.4.0
    - h5py==3.6.0
    - iniconfig==1.1.1
    - packaging==21.3
    - pluggy==1.0.0
    - py==1.11.0
    - pyparsing==3.0.6
    - pyscf==2.0.1
    - pytest==6.2.5
    - scipy==1.7.3
    - toml==0.10.2
    - ase==3.22
    - tqdm==4.66
    - metatensor-core==0.1.8
    - git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2
    - qstack/qstack-qml