42 projects
molsystem
molsystem
seamm-dashboard
The Web Dashboard for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
read-structure-step
A SEAMM plug-in to read common formats in computational chemistry
seamm-dashboard-client
A Python client for the SEAMM Dashboard RESTful API.
seamm
The core of the SEAMM environment and graphical interface.
control-parameters-step
A SEAMM plug-in for defining command-line parameters for a flowchart.
mopac-step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
quickmin-step
A SEAMM plug-in for simple, quick minimization
seamm-util
seamm_util
dftbplus-step
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
table-step
A SEAMM plug-in for data tables in a flowchart.
from-smiles-step
A SEAMM plug-in for creating structures from a SMILES string.
loop-step
A SEAMM plug-in which provides loops in flowcharts.
lammps-step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
supercell-step
A SEAMM plug-in for building supercells of periodic systems.
seamm-installer
The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
gaussian-step
A SEAMM plugin for A SEAMM plug-in for Gaussian
psi4-step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
fhi-aims-step
A SEAMM plug-in for FHI-aims
forcefield-step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
packmol-step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
diffusivity-step
A SEAMM plug-in for Diffusivity
seamm-ff-util
seamm_ff_util
properties-step
A SEAMM plug-in for Properties
thermal-conductivity-step
A SEAMM plug-in for Thermal Conductivity
seamm-jobserver
seamm_jobserver
qcarchive-step
A SEAMM plug-in for QCArchive
torchani-step
A SEAMM plug-in for TorchANI
rdkit-step
A SEAMM plugin for A SEAMM plug-in for RDKit
geometry-analysis-step
A SEAMM plug-in for analysis of the geometry of particularly small molecules
strain-step
A SEAMM plug-in for straining periodic systems
seamm-widgets
seamm_widgets
seamm-cookiecutter
Cookiecutter for SEAMM plug-ins, substeps and forcefields
cms-plots
Helper programs for plotting CMS data such as bandstructures and DOS.
crystal-builder-step
A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.
seamm-datastore
seamm_datastore
custom-step
A SEAMM plug-in for custom Python scripts in a flowchart.
set-cell-step
A SEAMM plug-in for setting the periodic (unit) cell.
chemical-formula
chemical_formula
reference-handler
solvate-step
solvate_step
cassandra-step
Cassandra is a Monte Carlo molecular simulation package.
