MolSSI SEAMM

seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

seamm_widgets

Custom widgets to support the MolSSI Framework

geometry_analysis_step

misc

Miscellaneous files and helpers for installing and running SEAMM

opls

The OPLS forcefield

seamm_datastore

Database models for the seamm data store

cassandra_step

MolSSI workflow step for Cassandra simulations

cms_plots

Tools for generating plots for computational materials/molecular science

crystal_builder_step

A SEAMM plug-in for building crystals from prototypes.

qcarchive_step

quick_conformer_search_step

rdkit_step

seamm-guidelines

SEAMM guidelines document series

seamm_antechamber

A plugin that wraps the antechamber atom typing tool

seamm_default_atomtyping

set_cell_step

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

solvate_step

strain_step

A SEAMM plug-in for straining periodic systems

structure_step

A SEAMM plug-in for optimizing a structure or ensemble of structures

system_step

A step for working with the molecular/crystal system in SEAMM

torchani_step

A SEAMM plugin for TorchANI, an ML model reproducing DFT and CC results

trove-classifiers

Canonical source for classifiers on PyPI.