mkl_env.yml

name: vlxenv
channels:
  - conda-forge
dependencies:
  - cmake
  - ninja
  - scikit-build
  - cxx-compiler
  - mpich
  - blas=*=*mkl*
  - mkl-include
  - eigen
  - mpi4py
  - numpy
  - h5py
  - pip
  - setuptools
  - wheel
  - pybind11-global
  - python>=3.9
  - psutil
  - pytest
  - mdanalysis
  - openmm
  - scipy
  - rdkit
  - dftd4-python
  - xtb
  - geometric
  - libxc
  - clang-format
  - yapf
  - toml
  - flake8
  - pymbar