psi4v180-mamba141-ase322

PSI4 + ASE

PSI4 is an open-source quantum chemistry program package designed for efficient ab initio simulation molecular properties. PSI4 is capable of performing large-scale computations with >2500 basis functions on multi-core machines. The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.

Source Specifications

• Developers: PSI4 contributors, ASE Developers

• Source: psi4/psi4, ase/ase

• Documentation: PSI4 Documentation, ASE Documentation

MolSSI Container Hub Specifications

• Repository: https://hub.docker.com/r/molssi/psi4v180-mamba141-ase322

• Tags: https://hub.docker.com/r/molssi/psi4v180-mamba141-ase322/tags

• Source: molssi/molssi-hub

• Recipe: molssi/molssi-hub

• Image pull command:

  docker pull molssi/psi4v180-mamba141-ase322:latest
  

• Container run command:

  docker run -it --name psi4-ase -v $(pwd):/home molssi/psi4v180-mamba141-ase322: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)

• 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, PSI4 1.8.0, ase 3.22.1, NumPy, SciPy, matplotlib