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molssi-seamm
seamm

The core of the SEAMM environment and graphical interface.

5K 17 2
molssi-seamm
lammps-step

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

3K 2 2
molssi-seamm
molsystem

Molsystem provides a general class for handling molecular and periodic systems

3K 5 2
molssi-seamm
seamm-util

Utility classes and functions that support other MolSSI tools

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

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

2K 0 1
molssi-seamm
dftbplus-step

A plug-in for DFTB+ in a SEAMM flowchart

1K 2 2
molssi-seamm
psi4-step

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

1K 5 1
molssi-seamm
loop-step

A SEAMM plug-in which provides loops in flowcharts.

1K 1 0
molssi-seamm
control-parameters-step

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

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

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

980 0 0
molssi-seamm
table-step

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

602 0 0
molssi-seamm
custom-step

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

538 0 0
molssi-seamm
supercell-step

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

399 0 0
molssi-seamm
crystal-builder-step

A SEAMM plug-in for building crystals from prototypes.

326 1 1
molssi-seamm
seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

275 2 1
molssi-seamm
set-cell-step

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

248 0 0