48 projects
subflowchart-step
A SEAMM plug-in for subflowcharts
loop-step
A SEAMM plug-in which provides loops in flowcharts.
read-structure-step
A SEAMM plug-in to read common formats in computational chemistry
molsystem
molsystem
seamm
The core of the SEAMM environment and graphical interface.
fhi-aims-step
A SEAMM plug-in for FHI-aims
from-smiles-step
A SEAMM plug-in for creating structures from a SMILES string.
dftbplus-step
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
structure-step
A SEAMM plug-in for energy optimized structures
seamm-geometric
geomeTRIC connector for SEAMM
seamm-ase
Connector between SEAMM and ASE
torchani-step
A SEAMM plug-in for TorchANI
mopac-step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
psi4-step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
gaussian-step
A SEAMM plugin for A SEAMM plug-in for Gaussian
seamm-widgets
seamm_widgets
lammps-step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
seamm-util
seamm_util
diffusivity-step
A SEAMM plug-in for Diffusivity
packmol-step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
seamm-exec
Classes to execute background codes for SEAMM
forcefield-step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
seamm-ff-util
seamm_ff_util
seamm-dashboard-client
A Python client for the SEAMM Dashboard RESTful API.
thermal-conductivity-step
A SEAMM plug-in for Thermal Conductivity
seamm-dashboard
The Web Dashboard for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
seamm-datastore
seamm_datastore
energy-scan-step
A SEAMM plug-in for calculating energy profiles along coordinates
quickmin-step
A SEAMM plug-in for simple, quick minimization
seamm-installer
The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
seamm-jobserver
seamm_jobserver
custom-step
A SEAMM plug-in for custom Python scripts in a flowchart.
control-parameters-step
A SEAMM plug-in for defining command-line parameters for a flowchart.
table-step
A SEAMM plug-in for data tables in a flowchart.
supercell-step
A SEAMM plug-in for building supercells of periodic systems.
properties-step
A SEAMM plug-in for Properties
qcarchive-step
A SEAMM plug-in for QCArchive
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-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.
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.
