Pinned Repositories
devops
Tools for building, testing, and deploying SEAMM
fhi_aims_step
A SEAMM plugin for running FHI-aims
lammps_step
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
molsystem
Molsystem provides a general class for handling molecular and periodic systems
psi4_step
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
quickmin_step
A SEAMM plug-in for simple, quick minimization
seamm
The core of the SEAMM environment and graphical interface.
seamm-cookiecutter
A cookiecutter template for a plugin for SEAMM Flowcharts
seamm_dashboard
This is a web dashboard to be used with MolSSI's [Simulation Environment for Atomistic and Molecular Modeling](https://molssi-seamm.github.io) (SEAMM). This dashboard will allow users to view results of their calculations (jobs), keep track of their simulation procedures (flowcharts), and group their jobs into projects.
seamm_widgets
Custom widgets to support the MolSSI Framework
MolSSI SEAMM's Repositories
molssi-seamm/quickmin_step
A SEAMM plug-in for simple, quick minimization
molssi-seamm/seamm-cookiecutter
A cookiecutter template for a plugin for SEAMM Flowcharts
molssi-seamm/geometry_analysis_step
molssi-seamm/misc
Miscellaneous files and helpers for installing and running SEAMM
molssi-seamm/opls
The OPLS forcefield
molssi-seamm/cassandra_step
MolSSI workflow step for Cassandra simulations
molssi-seamm/cms_plots
Tools for generating plots for computational materials/molecular science
molssi-seamm/control_parameters_step
A plug-in for control parameters, e.g. command line arguments, for SEAMM
molssi-seamm/crystal_builder_step
A SEAMM plug-in for building crystals from prototypes.
molssi-seamm/custom_step
A step in the workflow for custom Python code
molssi-seamm/energy_scan_step
A SEAMM plug-in for calculating energy profiles along coordinates
molssi-seamm/molssi-seamm.github.io
Web pages for SEAMM
molssi-seamm/old_structure_step
A SEAMM plug-in for optimizing a structure or ensemble of structures
molssi-seamm/properties_step
A SEAMM step for handling properties in the database.
molssi-seamm/qcarchive_step
molssi-seamm/quick_conformer_search_step
molssi-seamm/rdkit_step
molssi-seamm/seamm-guidelines
SEAMM guidelines document series
molssi-seamm/seamm_antechamber
A plugin that wraps the antechamber atom typing tool
molssi-seamm/seamm_default_atomtyping
molssi-seamm/seamm_installer
The installer/updater for MolSSI SEAMM
molssi-seamm/seamm_jobserver
The JobServer for the SEAMM environment.
molssi-seamm/set_cell_step
A SEAMM plug-in for setting the periodic (unit) cell.
molssi-seamm/solvate_step
molssi-seamm/strain_step
A SEAMM plug-in for straining periodic systems
molssi-seamm/supercell_step
A SEAMM plug-in for building supercells of periodic systems.
molssi-seamm/system_step
A step for working with the molecular/crystal system in SEAMM
molssi-seamm/table_step
A SEAMM plug-in for data tables in a flowchart.
molssi-seamm/trove-classifiers
Canonical source for classifiers on PyPI.