72 projects
mbe-step
A SEAMM plug-in for many-body expansion (MBE) corrections of periodic cells and clusters
seamm-jobserver
The JobServer for the SEAMM environment.
read-structure-step
A SEAMM plug-in to read common formats in computational chemistry
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.
seamm-exec
Classes to execute background codes for SEAMM
seamm-scheduler
Queueing systems (SLURM, PBS) for SEAMM: directives, submit/poll/cancel, local and ssh transports, staging
seamm
The core of the SEAMM environment and graphical interface.
molsystem
molsystem
orca-step
A SEAMM plug-in for ORCA
seamm-webui
SPA-based web dashboard for SEAMM
seamm-mbe
Many-body expansion (MBE) corrections for periodic cells and clusters: fragment enumeration, increment algebra and virial for SEAMM
properties-step
A SEAMM plug-in for Properties
geometry-analysis-step
A SEAMM plug-in for analysis of the geometry of particularly small molecules
vasp-step
A SEAMM plug-in for VASP
table-step
A SEAMM plug-in for data tables in a flowchart.
mopac-step
A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC
energy-step
A SEAMM plugin for A SEAMM plug-in for calculating the energy and forces for many structures, using MDI.
dimer-builder-step
A SEAMM plug-in for Dimer Builder
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)
lammps-step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
model-chemistry-step
A SEAMM plug-in for defining the model chemistry for subsequent steps
seamm-slurm
SLURM CLI backend (submit/poll/cancel) for SEAMM, with local and SSH transports
seamm-manager
The manager for SEAMM (Simulation Environment for Atomistic and Molecular Simulations): installs, updates and configures SEAMM in a uv-managed environment.
seamm-util
seamm_util
xnn-step
A SEAMM plug-in for xnn
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-dashboard-client
A Python client for the SEAMM Dashboard RESTful API.
seamm-datastore
seamm_datastore
fhi-aims-step
A SEAMM plug-in for FHI-aims
seamm-thermochemistry
Shared atomic reference-energy database and formation-energy arithmetic for SEAMM
seamm-ff-util
seamm_ff_util
seamm-widgets
seamm_widgets
energy-scan-step
A SEAMM plug-in for calculating energy profiles along coordinates
reference-handler
None
extract-clusters-step
A SEAMM plugin for A SEAMM plug-in for extracting molecular clusters from a periodic cell of molecules
seamm-mdi
A reusable MDI driver facility for SEAMM
seamm-cookiecutter
Cookiecutter for SEAMM plug-ins, substeps and forcefields
lammps-mdi
MDI engine drivers for LAMMPS — MACE and other ML forcefields via MolSSI Driver Interface
seamm-installer
The installer/updater for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).
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
golden-step
A SEAMM plug-in for Golden
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.
xtb-step
A SEAMM plug-in for xTB
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
packmol-step
A SEAMM plug-in for building periodic boxes of fluid using Packmol
dftbplus-step
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
supercell-step
A SEAMM plug-in for building supercells of periodic systems.
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
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
solvate-step
solvate_step
cassandra-step
Cassandra is a Monte Carlo molecular simulation package.
