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Projects in Awesome Lists by molssi-seamm

A curated list of projects in awesome lists by molssi-seamm .

https://github.com/molssi-seamm/seamm

The core of the SEAMM environment and graphical interface.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/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.

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/molsystem

Molsystem provides a general class for handling molecular and periodic systems

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/psi4_step

A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.

computational-chemistry computational-materials-science molssi molssi-seamm psi4

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/fhi_aims_step

A SEAMM plugin for running FHI-aims

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm-cookiecutter

A cookiecutter template for a plugin for SEAMM Flowcharts

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/lammps_step

A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.

computational-chemistry computational-materials-science lammps molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/quickmin_step

A SEAMM plug-in for simple, quick minimization

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_datastore

Database models for the seamm data store

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/opls

The OPLS forcefield

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/loop_step

A SEAMM plug-in which provides loops in flowcharts.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/packmol_step

A SEAMM plug-in for building periodic boxes of fluid using Packmol

computational-chemistry computational-materials-science molssi molssi-seamm packmol

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/mopac_step

A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC.

computational-chemistry computational-materials-science molssi molssi-seamm mopac

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_util

Utility classes and functions that support other MolSSI tools

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/devops

Tools for building, testing, and deploying SEAMM

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/misc

Miscellaneous files and helpers for installing and running SEAMM

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/properties_step

A SEAMM step for handling properties in the database.

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/old_structure_step

A SEAMM plug-in for optimizing a structure or ensemble of structures

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/cms_plots

Tools for generating plots for computational materials/molecular science

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm-guidelines

SEAMM guidelines document series

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/supercell_step

A SEAMM plug-in for building supercells of periodic systems.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_ff_util

Read and write forcefields, assigns them to molecules, and create energy expressions.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/thermal_conductivity

SEAMM step for calculating thermal conductivity

lammps seamm thermal-conductivity

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/forcefield_step

A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/system_step

A step for working with the molecular/crystal system in SEAMM

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_dashboard_client

A client for the RESTful API of the SEAMM Dashboard

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_exec

Classes to execute background codes for SEAMM

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/cassandra_step

MolSSI workflow step for Cassandra simulations

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_antechamber

A plugin that wraps the antechamber atom typing tool

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/crystal_builder_step

A SEAMM plug-in for building crystals from prototypes.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 12 Dec 2024

https://github.com/molssi-seamm/from_smiles_step

A SEAMM plug-in for creating structures from a SMILES string.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 11 Nov 2024

https://github.com/molssi-seamm/set_cell_step

A SEAMM plug-in for setting the periodic (unit) cell.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 12 Dec 2024

https://github.com/molssi-seamm/structure_step

A SEAMM plugin to calculate the structure of molecules & crystals

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_ase

The SEAMM-ASE connector

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/table_step

A SEAMM plug-in for data tables in a flowchart.

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/torchani_step

A SEAMM plugin for TorchANI, an ML model reproducing DFT and CC results

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/subflowchart_step

A SEAMM plug-in for subflowcharts

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/read_structure_step

A SEAMM plug-in to read and write common formats in computational chemistry

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_geometric

geomeTRIC connector for SEAMM

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/diffusivity_step

A step in SEAMM for calculating diffusion coefficients from molecular dynamics

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/gaussian_step

A SEAMM plug-in for the Gaussian quantum chemistry program

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/control_parameters_step

A plug-in for control parameters, e.g. command line arguments, for SEAMM

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/strain_step

A SEAMM plug-in for straining periodic systems

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_packaging

Tools to create the SEAMM package as Conda environments and as Docker images

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/energy_scan_step

A SEAMM plug-in for calculating energy profiles along coordinates

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/seamm_installer

The installer/updater for MolSSI SEAMM

Last synced: 10 Nov 2024

https://github.com/molssi-seamm/reaction_path_step

A SEAMM plugin for finding transition states and reaction paths

Last synced: 10 Nov 2024