MolSSI SEAMM's repositories
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.
fhi_aims_step
A SEAMM plugin for running FHI-aims
lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
quickmin_step
A SEAMM plug-in for simple, quick minimization
seamm_widgets
Custom widgets to support the MolSSI Framework
dftbplus_step
A plug-in for DFTB+ in a SEAMM flowchart
mopac_step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.
packmol_step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
seamm_datastore
Database models for the seamm data store
seamm_util
Utility classes and functions that support other MolSSI tools
control_parameters_step
A plug-in for control parameters, e.g. command line arguments, for SEAMM
custom_step
A step in the workflow for custom Python code
diffusivity_step
A step in SEAMM for calculating diffusion coefficients from molecular dynamics
energy_scan_step
A SEAMM plug-in for calculating energy profiles along coordinates
forcefield_step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
gaussian_step
A SEAMM plug-in for the Gaussian quantum chemistry program
molssi-seamm.github.io
Web pages for SEAMM
read_structure_step
A SEAMM plug-in to read and write common formats in computational chemistry
seamm_dashboard_client
A client for the RESTful API of the SEAMM Dashboard
seamm_exec
Classes to execute background codes for SEAMM
seamm_installer
The installer/updater for MolSSI SEAMM
seamm_jobserver
The JobServer for the SEAMM environment.
seamm_packaging
Tools to create the SEAMM package as Conda environments and as Docker images
table_step
A SEAMM plug-in for data tables in a flowchart.
thermal_conductivity
SEAMM step for calculating thermal conductivity
torchani_step
A SEAMM plugin for TorchANI, an ML model reproducing DFT and CC results