environment.yml

name: ani
channels:
  - defaults
  - conda-forge
  - mmh
dependencies:
  - openmm-torch
  - openmm
  - cudatoolkit=11.5
  - torchani
  - pytorch
  - pyzmq
  - _openmp_mutex
  - pathspec
  - jedi
  - pexpect
  - jupyter_client
  - ld_impl_linux-64
  - black
  - tomli
  - stack_data
  - libuuid
  - prompt-toolkit
  - click
  - debugpy
  - typing_extensions
  - libstdcxx-ng
  - jupyter_core
  - entrypoints
  - libsodium
  - python_abi
  - platformdirs
  - libnsl
  - wheel
  - backports
  - typed-ast
  - six
  - libzlib
  - bzip2
  - readline
  - xz
  - tornado
  - pip
  - zlib
  - _libgcc_mutex
  - ca-certificates
  - mypy_extensions
  - ncurses
  - llvm-openmp
  - decorator
  - pygments
  - python-dateutil
  - openssl
  - tk
  - matplotlib-inline
  - wcwidth
  - tzdata
  - python=3.9
  - parso
  - pure_eval
  - libgcc-ng
  - backcall
  - backports.functools_lru_cache
  - libffi
  - executing
  - nest-asyncio
  - pickleshare
  - zeromq
  - setuptools
  - asttokens
  - ipython
  - ptyprocess
  - traitlets
  - sqlite
  - dataclasses
  - ipykernel
  - pandas
  - matplotlib
  - seaborn
  - mdanalysis
  - mdtraj
  - nnpops
prefix: /home/mbowley/miniconda3/envs/ani