environment.yml

name: base
channels:
  - conda-forge
dependencies:
  - ase =3.23.0
  - atomistics =0.1.32
  - black =24.10.0
  - conda =24.11.0
  - conda-smithy =3.44.7
  - coverage =7.6.9
  - dynaphopy =1.17.16  # [unix]
  - executorlib =0.0.5
  - ffmpeg =7.0.1  # [unix]
  - flux-core =0.64.0  # [linux]
  - flux-sched =0.38.0  # [linux]
  - git =2.47.0
  - git-filter-repo =2.38.0
  - gmailsorter =0.1.3
  - graphviz =12.0.0
  - grayskull =2.7.3
  - gunicorn =23.0.0  # [unix]
  - h5io =0.2.4
  - h5io_browser =0.1.4
  - iprpy-data =2023.07.25
  - jupyterlab =4.2.5
  - lammps =2024.06.27=*openmpi*  # [unix]
  - langchain =0.3.11
  - langchain-anthropic =0.3.0
  - langchain-experimental =0.3.3
  - langchain-openai =0.2.12
  - lxml =5.3.0
  - mamba =1.5.10
  - matplotlib-base =3.9.3
  - mkl =2023.2.0  # [x64]
  - mpi4py =3.1.6
  - nglview =3.1.2 
  - pre-commit =4.0.1
  - psycopg2 =2.9.9
  - pyauthenticator =0.2.0  # [unix]
  - pygraphviz =1.14
  - pyiron =0.5.2
  - pyiron-data =0.0.30
  - pyiron_atomistics =0.6.18
  - pyiron_base =0.10.9
  - pymace =0.3.6  # [unix64]
  - pymov2gif =0.0.2  # [unix]
  - pysqa =0.2.2
  - python =3.12.5
  - python-ace =0.3.0 # [unix64]
  - python-ternary =1.0.8
  - pytorch =2.4.1  # [unix]
  - qe =7.0  # [unix64]
  - seaborn =0.13.2
  - sphinxdft =3.1  # [linux]
  - sqsgenerator =0.3
  - tensorflow =2.17.0  # [unix]
  - wget =1.21.4  # [unix]