pyscf221-mamba141

PySCF

The Python-based Simulations of Chemistry Framework (PySCF) is an open-source collection of electronic structure modules written in Python.

Source Specifications

• Developers: PySCF Developers Team

• Source: pyscf/pyscf

• Documentation: https://pyscf.org/user.html

MolSSI Container Hub Specifications

• Repository: https://hub.docker.com/r/molssi/pyscf221-base-mamba141-jupyter

• Tags: https://hub.docker.com/r/molssi/pyscf221-base-mamba141-jupyter/tags

• Source: molssi/molssi-hub

• Recipe: molssi/molssi-hub

• Image pull command:

  docker pull molssi/pyscf221-mamba141:latest
  

• Container run command:

  docker run -it --name pyscf -v $(pwd):/home molssi/pyscf221-mamba141:latest /bin/bash
  

Note

By default, the -v $(pwd):/home option mounts the current working directory to /home in your running container. Doing so, the contents of your current working directory become available in your running container. If you do not wish this to happen, you may simply remove or change this option.

Image Specifications

• OS/Arch: debian:bullseye-slim (linux/amd64, linux/arm64)

• Users (UID): root (0)

• Groups (GID): root (0)

• Environment variables:

  • CONDA_PREFIX: /opt/conda

  • PATH: ${CONDA_PREFIX}/bin:$PATH

• Volumes: None

• Network: None

• Extras:

  • Added directories: None

  • Important packages installed: mamba 1.4.1