Projects in Awesome Lists tagged with molssi

https://github.com/molssi-seamm/seamm

The core of the SEAMM environment and graphical interface.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/molsystem

Molsystem provides a general class for handling molecular and periodic systems

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/psi4_step

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

computational-chemistry computational-materials-science molssi molssi-seamm psi4

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/lammps_step

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

computational-chemistry computational-materials-science lammps molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_widgets

Custom widgets to support the MolSSI Framework

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/dftbplus_step

A plug-in for DFTB+ in a SEAMM flowchart

computational-chemistry computational-materials-science dftb dftbplus molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/loop_step

A SEAMM plug-in which provides loops in flowcharts.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_util

Utility classes and functions that support other MolSSI tools

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/packmol_step

A SEAMM plug-in for building periodic boxes of fluid using Packmol

computational-chemistry computational-materials-science molssi molssi-seamm packmol

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/mopac_step

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

computational-chemistry computational-materials-science molssi molssi-seamm mopac

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/solvate_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/crystal_builder_step

A SEAMM plug-in for building crystals from prototypes.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 12 Dec 2024

https://github.com/molssi-seamm/from_smiles_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 11 Nov 2024

https://github.com/molssi-seamm/set_cell_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 12 Dec 2024

https://github.com/molssi-seamm/custom_step

A step in the workflow for custom Python code

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/table_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/read_structure_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/control_parameters_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/supercell_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_ff_util

Read and write forcefields, assigns them to molecules, and create energy expressions.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/forcefield_step

A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/system_step

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

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/molssi-seamm.github.io

Web pages for SEAMM

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_jobserver

The JobServer for the SEAMM environment.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024