MolSSI SEAMM

Simulation Environment for Atomistic and Molecular Modeling

Pinned Repositories

devops
Tools for building, testing, and deploying SEAMM
Language:Makefile1 1 00
fhi_aims_step
A SEAMM plugin for running FHI-aims
Language:Python2 1 01
lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Language:Python2 1 31
molsystem
Molsystem provides a general class for handling molecular and periodic systems
Language:Python3 1 102
psi4_step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Language:Python4 2 11
quickmin_step
A SEAMM plug-in for simple, quick minimization
Language:Python2 1 00
seamm
The core of the SEAMM environment and graphical interface.
Language:Python12 2 142
seamm-cookiecutter
A cookiecutter template for a plugin for SEAMM Flowcharts
Language:Python2 2 01
seamm_dashboard
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.
Language:HTML3 4 234
seamm_widgets
Custom widgets to support the MolSSI Framework
Language:Python2 2 02

MolSSI SEAMM's Repositories

molssi-seamm/seamm
The core of the SEAMM environment and graphical interface.
Language:Python12 2 142
molssi-seamm/psi4_step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Language:Python4 2 11
molssi-seamm/molsystem
Molsystem provides a general class for handling molecular and periodic systems
Language:Python3 1 102
molssi-seamm/seamm_dashboard
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.
Language:HTML3 4 234
molssi-seamm/fhi_aims_step
A SEAMM plugin for running FHI-aims
Language:Python2 1 01
molssi-seamm/lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
Language:Python2 1 31
molssi-seamm/seamm_widgets
Custom widgets to support the MolSSI Framework
Language:Python2 2 02
molssi-seamm/devops
Tools for building, testing, and deploying SEAMM
Language:Makefile1 1 00
molssi-seamm/dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
Language:Python1 3 02
molssi-seamm/loop_step
A SEAMM plug-in which provides loops in flowcharts.
Language:Python1 2 4
molssi-seamm/mopac_step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
Language:Python1 1 33
molssi-seamm/packmol_step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
Language:Python1 1 41
molssi-seamm/seamm_util
Utility classes and functions that support other MolSSI tools
Language:Python1 1 23
molssi-seamm/diffusivity_step
A step in SEAMM for calculating diffusion coefficients from molecular dynamics
Language:Python1 0
molssi-seamm/energy_scan_step
A SEAMM plug-in for calculating energy profiles along coordinates
Language:Python2 0
molssi-seamm/forcefield_step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
Language:Python1 22
molssi-seamm/from_smiles_step
A SEAMM plug-in for creating structures from a SMILES string.
Language:Python1 3
molssi-seamm/gaussian_step
A SEAMM plug-in for the Gaussian quantum chemistry program
Language:Python0 01
molssi-seamm/reaction_path_step
A SEAMM plugin for finding transition states and reaction paths
Language:Python2 0
molssi-seamm/read_structure_step
A SEAMM plug-in to read and write common formats in computational chemistry
Language:Python4 52
molssi-seamm/seamm_ase
The SEAMM-ASE connector
Language:Python2 0
molssi-seamm/seamm_dashboard_client
A client for the RESTful API of the SEAMM Dashboard
Language:Python1 0
molssi-seamm/seamm_exec
Classes to execute background codes for SEAMM
Language:Python1 01
molssi-seamm/seamm_ff_util
Read and write forcefields, assigns them to molecules, and create energy expressions.
Language:Python1 01
molssi-seamm/seamm_geometric
geomeTRIC connector for SEAMM
Language:Python
molssi-seamm/seamm_packaging
Tools to create the SEAMM package as Conda environments and as Docker images
Language:Python1 0
molssi-seamm/structure_step
A SEAMM plugin to calculate the structure of molecules & crystals
Language:Python2 0
molssi-seamm/subflowchart_step
A SEAMM plug-in for subflowcharts
Language:Python
molssi-seamm/thermal_conductivity
SEAMM step for calculating thermal conductivity
Language:Python1 01
molssi-seamm/torchani_step
A SEAMM plugin for TorchANI, an ML model reproducing DFT and CC results
Language:Python1 0