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 Nov 22, 2024Nov 22, 2024
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•3•3•0•Updated Nov 22, 2024Nov 22, 2024
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 Nov 19, 2024Nov 19, 2024
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 Nov 18, 2024Nov 18, 2024
subflowchart_step
Public
A SEAMM plug-in for subflowcharts
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Nov 18, 2024Nov 18, 2024
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 Nov 13, 2024Nov 13, 2024
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 Nov 3, 2024Nov 3, 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
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 Oct 31, 2024Oct 31, 2024
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•1•Updated Oct 25, 2024Oct 25, 2024
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 Oct 20, 2024Oct 20, 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_geometric
Public
geomeTRIC connector for SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Oct 20, 2024Oct 20, 2024
seamm_ase
Public
The SEAMM-ASE connector
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Oct 20, 2024Oct 20, 2024
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 Oct 15, 2024Oct 15, 2024
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 Oct 15, 2024Oct 15, 2024
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 Oct 15, 2024Oct 15, 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
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 Aug 22, 2024Aug 22, 2024
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 Aug 22, 2024Aug 22, 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 Aug 17, 2024Aug 17, 2024
seamm_exec
Public
Classes to execute background codes for SEAMM
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Aug 17, 2024Aug 17, 2024
diffusivity_step
Public
A step in SEAMM for calculating diffusion coefficients from molecular dynamics
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jul 30, 2024Jul 30, 2024
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•1•0•Updated Jul 25, 2024Jul 25, 2024
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 Jun 28, 2024Jun 28, 2024
devops
Public
Tools for building, testing, and deploying SEAMM
Makefile
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BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Jun 28, 2024Jun 28, 2024
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 Jun 26, 2024Jun 26, 2024
thermal_conductivity
Public
SEAMM step for calculating thermal conductivity
thermal-conductivity lammps seamm
Python
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BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Jun 3, 2024Jun 3, 2024
seamm_dashboard
Public
This is a web dashboard to be used with MolSSI's [Simulation Environment for Atomistic and Molecular Modeling](https://molssi-seamm.github.io) (SEAMM). This dashboard will allow users to view results of their calculations (jobs), keep track of their simulation procedures (flowcharts), and group their jobs into projects.
HTML
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BSD 3-Clause "New" or "Revised" License
•4•3•8•0•Updated Jun 2, 2024Jun 2, 2024
seamm_datastore
Public
Database models for the seamm data store
Python
•
BSD 3-Clause "New" or "Revised" License
•1•1•1•0•Updated Jun 2, 2024Jun 2, 2024