MolSSI SEAMM

All

59 repositories

seamm_packaging
Public
Tools to create the SEAMM package as Conda environments and as Docker images
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Sep 22, 2025Sep 22, 2025
lammps_step
Public
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
computational-chemistry lammps computational-materials-science molssi molssi-seamm
Python
•
Other
•2•2•0•0•Updated Sep 22, 2025Sep 22, 2025
seamm_widgets
Public
Custom widgets to support the MolSSI Framework
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•2•2•0•0•Updated Sep 20, 2025Sep 20, 2025
seamm_util
Public
Utility classes and functions that support other MolSSI tools
computational-chemistry computational-materials-science molssi molssi-seamm
Python
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Other
•3•1•1•0•Updated Sep 10, 2025Sep 10, 2025
thermomechanical_step
Public
A SEAMM plug-in for calculating thermomechanical properties
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Sep 6, 2025Sep 6, 2025
packmol_step
Public
A SEAMM plug-in for building periodic boxes of fluid using Packmol
computational-chemistry packmol computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•1•2•0•0•Updated Sep 6, 2025Sep 6, 2025
seamm
Public
The core of the SEAMM environment and graphical interface.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
GNU Lesser General Public License v3.0
•2•14•0•0•Updated Sep 6, 2025Sep 6, 2025
molsystem
Public
Molsystem provides a general class for handling molecular and periodic systems
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
GNU Lesser General Public License v3.0
•3•4•3•0•Updated Sep 4, 2025Sep 4, 2025
seamm_installer
Public
The installer/updater for MolSSI SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•0•Updated Aug 22, 2025Aug 22, 2025
energy_scan_step
Public
A SEAMM plug-in for calculating energy profiles along coordinates
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Aug 20, 2025Aug 20, 2025
gaussian_step
Public
A SEAMM plug-in for the Gaussian quantum chemistry program
Python
•
BSD 3-Clause "New" or "Revised" License
•1•1•0•0•Updated Aug 20, 2025Aug 20, 2025
read_structure_step
Public
A SEAMM plug-in to read and write common formats in computational chemistry
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•2•0•2•0•Updated Aug 6, 2025Aug 6, 2025
seamm_ff_util
Public
Read and write forcefields, assigns them to molecules, and create energy expressions.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•0•Updated Aug 1, 2025Aug 1, 2025
loop_step
Public
A SEAMM plug-in which provides loops in flowcharts.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•1•0•Updated Jul 23, 2025Jul 23, 2025
forcefield_step
Public
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•2•0•1•0•Updated Jul 22, 2025Jul 22, 2025
seamm_datastore
Public
Database models for the seamm data store
Python
•
BSD 3-Clause "New" or "Revised" License
•1•1•1•2•Updated Jul 21, 2025Jul 21, 2025
geometry_analysis_step
Public
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Jul 16, 2025Jul 16, 2025
supercell_step
Public
A SEAMM plug-in for building supercells of periodic systems.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jun 25, 2025Jun 25, 2025
seamm_exec
Public
Classes to execute background codes for SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jun 23, 2025Jun 23, 2025
table_step
Public
A SEAMM plug-in for data tables in a flowchart.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jun 1, 2025Jun 1, 2025
structure_step
Public
A SEAMM plugin to calculate the structure of molecules & crystals
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated May 14, 2025May 14, 2025
from_smiles_step
Public
A SEAMM plug-in for creating structures from a SMILES string.
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•1•0•Updated May 14, 2025May 14, 2025
seamm_geometric
Public
geomeTRIC connector for SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated May 8, 2025May 8, 2025
control_parameters_step
Public
A plug-in for control parameters, e.g. command line arguments, for SEAMM
computational-chemistry computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•0•Updated May 7, 2025May 7, 2025
mopac_step
Public
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
computational-chemistry mopac computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•3•2•2•0•Updated May 7, 2025May 7, 2025
cms_plots
Public
Tools for generating plots for computational materials/molecular science
Python
•
GNU Lesser General Public License v2.1
•0•0•0•0•Updated May 7, 2025May 7, 2025
molssi-seamm.github.io
Public
Web pages for SEAMM
computational-chemistry computational-materials-science molssi molssi-seamm
Makefile
•
GNU General Public License v3.0
•3•0•0•0•Updated Apr 30, 2025Apr 30, 2025
torchani_step
Public
A SEAMM plugin for TorchANI, an ML model reproducing DFT and CC results
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Mar 10, 2025Mar 10, 2025
psi4_step
Public
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
computational-chemistry psi4 computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•1•5•0•0•Updated Mar 9, 2025Mar 9, 2025
dftbplus_step
Public
A plug-in for DFTB+ in a SEAMM flowchart
computational-chemistry dftb dftbplus computational-materials-science molssi molssi-seamm
Python
•
BSD 3-Clause "New" or "Revised" License
•2•2•0•0•Updated Mar 7, 2025Mar 7, 2025