PyRank

Molssi Python Packages

Python packages with the GitHub topic molssi. Sorted by relevance, with stars and monthly downloads.
molssi-seamm
molsystem

Molsystem provides a general class for handling molecular and periodic systems

5K 5 2
molssi-seamm
lammps-step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

4K 2 2
molssi-seamm
seamm

The core of the SEAMM environment and graphical interface.

3K 17 2
molssi-seamm
seamm-util

Utility classes and functions that support other MolSSI tools

3K 1 1
molssi-seamm
dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

1K 2 2
molssi-seamm
read-structure-step

A SEAMM plug-in to read and write common formats in computational chemistry

1K 0 1
molssi-seamm
loop-step

A SEAMM plug-in which provides loops in flowcharts.

1K 1 0
molssi-seamm
from-smiles-step

A SEAMM plug-in for creating structures from a SMILES string.

791 0 0
molssi-seamm
psi4-step

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

781 5 1
molssi-seamm
control-parameters-step

A plug-in for control parameters, e.g. command line arguments, for SEAMM

753 0 1
molssi-seamm
custom-step

A SEAMM plug-in for custom Python scripts in a flowchart.

566 0 0
molssi-seamm
table-step

A SEAMM plug-in for data tables in a flowchart.

427 0 0
molssi-seamm
crystal-builder-step

A SEAMM plug-in for building crystals from prototypes.

422 1 1
molssi-seamm
supercell-step

A SEAMM plug-in for building supercells of periodic systems.

416 0 0
molssi-seamm
set-cell-step

A SEAMM plug-in for setting the periodic (unit) cell.

269 0 0
molssi-seamm
seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

215 2 1
MolSSI
zenopy

An open-source Python library for Zenodo REST API

150 7 2