52 projects
custom-step
A SEAMM plug-in for custom Python scripts in a flowchart.
diffusivity-step
A SEAMM plug-in for Diffusivity
vasp-step
A SEAMM plug-in for VASP
thermomechanical-step
A SEAMM plug-in for calculating thermomechanical properties
thermochemistry-step
A SEAMM plug-in for Thermochemistry
thermal-conductivity-step
A SEAMM plug-in for Thermal Conductivity
subflowchart-step
A SEAMM plug-in for subflowcharts
structure-step
A SEAMM plug-in for energy optimized structures
reaction-path-step
A SEAMM plugin for finding transition states and reaction paths
quickmin-step
A SEAMM plug-in for simple, quick minimization
qcarchive-step
A SEAMM plug-in for QCArchive
psi4-step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
properties-step
A SEAMM plug-in for Properties
packmol-step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
mopac-step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
geometry-analysis-step
A SEAMM plug-in for analysis of the geometry of particularly small molecules
gaussian-step
A SEAMM plugin for A SEAMM plug-in for Gaussian
fhi-aims-step
A SEAMM plug-in for FHI-aims
dftbplus-step
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
lammps-step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
forcefield-step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
seamm
The core of the SEAMM environment and graphical interface.
seamm-installer
The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
seamm-widgets
seamm_widgets
molsystem
molsystem
read-structure-step
A SEAMM plug-in to read common formats in computational chemistry
seamm-util
seamm_util
seamm-jobserver
The JobServer for the SEAMM environment.
loop-step
A SEAMM plug-in which provides loops in flowcharts.
seamm-dashboard-client
A Python client for the SEAMM Dashboard RESTful API.
seamm-exec
Classes to execute background codes for SEAMM
energy-scan-step
A SEAMM plug-in for calculating energy profiles along coordinates
seamm-ff-util
seamm_ff_util
supercell-step
A SEAMM plug-in for building supercells of periodic systems.
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.
seamm-geometric
geomeTRIC connector for SEAMM
control-parameters-step
A SEAMM plug-in for defining command-line parameters for a flowchart.
cms-plots
Helper programs for plotting CMS data such as bandstructures and DOS.
torchani-step
A SEAMM plug-in for TorchANI
seamm-ase
Connector between SEAMM and ASE
seamm-dashboard
The Web Dashboard for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
seamm-datastore
seamm_datastore
rdkit-step
A SEAMM plugin for A SEAMM plug-in for RDKit
strain-step
A SEAMM plug-in for straining periodic systems
seamm-cookiecutter
Cookiecutter for SEAMM plug-ins, substeps and forcefields
crystal-builder-step
A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.
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.
