MolSSI SEAMM

All

60 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 Mar 19, 2025Mar 19, 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
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BSD 3-Clause "New" or "Revised" License
•2•0•1•0•Updated Mar 18, 2025Mar 18, 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
•1•2•0•0•Updated Mar 17, 2025Mar 17, 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 Mar 16, 2025Mar 16, 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
•2•4•3•0•Updated Mar 16, 2025Mar 16, 2025
seamm_installer
Public
The installer/updater for MolSSI SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•1•Updated Mar 11, 2025Mar 11, 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•0•0•0•Updated Mar 10, 2025Mar 10, 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•1•0•0•Updated Mar 9, 2025Mar 9, 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•4•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•1•0•0•Updated Mar 7, 2025Mar 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•1•2•0•Updated Mar 6, 2025Mar 6, 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 Mar 4, 2025Mar 4, 2025
geometry_analysis_step
Public
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Mar 4, 2025Mar 4, 2025
seamm_dashboard_client
Public
A client for the RESTful API of the SEAMM Dashboard
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Mar 4, 2025Mar 4, 2025
subflowchart_step
Public
A SEAMM plug-in for subflowcharts
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Mar 4, 2025Mar 4, 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•12•0•0•Updated Mar 4, 2025Mar 4, 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 Feb 24, 2025Feb 24, 2025
quickmin_step
Public
A SEAMM plug-in for simple, quick minimization
Python
•
BSD 3-Clause "New" or "Revised" License
•0•2•0•0•Updated Feb 24, 2025Feb 24, 2025
seamm_geometric
Public
geomeTRIC connector for SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•1•Updated Feb 7, 2025Feb 7, 2025
seamm_ase
Public
The SEAMM-ASE connector
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Feb 7, 2025Feb 7, 2025
gaussian_step
Public
A SEAMM plug-in for the Gaussian quantum chemistry program
Python
•
BSD 3-Clause "New" or "Revised" License
•1•0•0•0•Updated Jan 31, 2025Jan 31, 2025
thermochemistry_step
Public
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jan 31, 2025Jan 31, 2025
seamm_exec
Public
Classes to execute background codes for SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jan 3, 2025Jan 3, 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 Dec 23, 2024Dec 23, 2024
reaction_path_step
Public
A SEAMM plugin for finding transition states and reaction paths
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Dec 15, 2024Dec 15, 2024
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 Dec 15, 2024Dec 15, 2024
diffusivity_step
Public
A step in SEAMM for calculating diffusion coefficients from molecular dynamics
Python
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BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Dec 10, 2024Dec 10, 2024
fhi_aims_step
Public
A SEAMM plugin for running FHI-aims
Python
•
BSD 3-Clause "New" or "Revised" License
•1•2•0•0•Updated Oct 31, 2024Oct 31, 2024
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 Oct 20, 2024Oct 20, 2024
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 Oct 10, 2024Oct 10, 2024