65 projects
seamm-webui
SPA-based web dashboard for SEAMM
seamm-jobserver
The JobServer for the SEAMM environment.
seamm-slurm
SLURM CLI backend (submit/poll/cancel) for SEAMM, with local and SSH transports
seamm
The core of the SEAMM environment and graphical interface.
orca-step
A SEAMM plug-in for ORCA
seamm-dashboard-client
A Python client for the SEAMM Dashboard RESTful API.
seamm-installer
The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
seamm-exec
Classes to execute background codes for SEAMM
seamm-bsse
Engine-agnostic N-fragment counterpoise (BSSE) job-spec generation and result combination for SEAMM
atomic-charges-step
A SEAMM plug-in for computing atomic (partial) charges from a converged
psi4-step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
seamm-datastore
seamm_datastore
model-chemistry-step
A SEAMM plug-in for defining the model chemistry for subsequent steps
seamm-thermochemistry
Shared atomic reference-energy database and formation-energy arithmetic for SEAMM
gaussian-step
A SEAMM plugin for A SEAMM plug-in for Gaussian
golden-step
A SEAMM plug-in for Golden
vasp-step
A SEAMM plug-in for VASP
control-parameters-step
A SEAMM plug-in for defining command-line parameters for a flowchart.
seamm-mdi
A reusable MDI driver facility for SEAMM
dimer-builder-step
A SEAMM plug-in for Dimer Builder
mopac-step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
seamm-util
seamm_util
cms-plots
Helper programs for plotting CMS data such as bandstructures and DOS.
normal-mode-sampling-step
A SEAMM plug-in for Wigner/thermal normal-mode sampling of the Hessian to generate displaced structures (e.g. for MLFF training sets)
read-structure-step
A SEAMM plug-in to read common formats in computational chemistry
molsystem
molsystem
seamm-widgets
seamm_widgets
xtb-step
A SEAMM plug-in for xTB
lammps-step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
lammps-mdi
MDI engine drivers for LAMMPS — MACE and other ML forcefields via MolSSI Driver Interface
diffusivity-step
A SEAMM plug-in for Diffusivity
custom-step
A SEAMM plug-in for custom Python scripts in a flowchart.
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
properties-step
A SEAMM plug-in for Properties
packmol-step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
geometry-analysis-step
A SEAMM plug-in for analysis of the geometry of particularly small molecules
fhi-aims-step
A SEAMM plug-in for FHI-aims
dftbplus-step
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
forcefield-step
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
loop-step
A SEAMM plug-in which provides loops in flowcharts.
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
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).
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.
