MolSSI MDI

Pinned Repositories

mdi-ani-workshop
Language:Python12
MDI_Docker
Repository for running / developing the MDI Library within a Docker environment
Language:Dockerfile00
MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
Language:C32 4 4111
MDI_Library_container
MDI Mechanic container for the MDI Library
Language:Dockerfile00
MDI_Mechanic
Language:Python13
MDI_Metadynamics
A reference implementation of the Metadynamics method using MolSSI MDI
Language:HTML10
MDI_NEB_Driver
Language:HTML10
MDI_OpenMM_Plugin
OpenMM plugin that enables OpenMM to run as an MDI engine
Language:C++10
MDI_psi4
Language:Dockerfile00
Tinker
Tinker: Software Tools for Molecular Design
Language:Fortran30

MolSSI MDI's Repositories

MolSSI-MDI/MDI_Library
A library that enables code interoperability via the MolSSI Driver Interface.
Language:C3211
MolSSI-MDI/MDI_psi4
Language:Dockerfile
MolSSI-MDI/Tinker
Tinker: Software Tools for Molecular Design
Language:Fortran3
MolSSI-MDI/MDI_Mechanic
Language:Python13
MolSSI-MDI/MDI_Tinker9
Language:Python
MolSSI-MDI/tinker9
Tinker9: Next Generation of Tinker with GPU Support
MolSSI-MDI/MDI_Driver_Cookiecutter
Cookiecutter for creating MDI Drivers
Language:Python1
MolSSI-MDI/mdi-ani-workshop
Language:Python12
MolSSI-MDI/ani-driver-tutorial
Sphinx tutorial for SETCA 2024
Language:Python1
MolSSI-MDI/MDI_AIMD_Driver_container
A container for the proof-of-concept AIMD MDI driver
Language:Python
MolSSI-MDI/MDI_lammps
Language:C++2
MolSSI-MDI/MDI_AIMD_Driver
Example Ab Initio Molecular Dynamics (AIMD) Driver for MDI
Language:HTML2
MolSSI-MDI/mopac
Molecular Orbital PACkage
Language:Fortran
MolSSI-MDI/MDI_MOPAC
MDI Mechanic repo for MOPAC
Language:Dockerfile
MolSSI-MDI/MDI_QE
Language:Python
MolSSI-MDI/q-e
Mirror of the Quantum ESPRESSO repository
Language:Fortran
MolSSI-MDI/ELECTRIC_container
MDI Mechanic repository for ELECTRIC
Language:Dockerfile
MolSSI-MDI/MDI_QCEngine
MDI Mechanic report for QCEngine
Language:Python
MolSSI-MDI/MDI_OpenMM_Plugin
OpenMM plugin that enables OpenMM to run as an MDI engine
Language:C++1
MolSSI-MDI/lammps
Public development project of the LAMMPS MD software package
Language:C++2
MolSSI-MDI/MDI_GAMESS
Language:Python
MolSSI-MDI/dftbplus_mdiwrapper
MDI Wrapper for DFTB+
Language:HTML2
MolSSI-MDI/dftbplus_container
MDI Mechanic repo for DFTB+
Language:Python1
MolSSI-MDI/MDI_GCMC
Language:Dockerfile
MolSSI-MDI/MDI_Tinker
Tinker MDI report
Language:Python
MolSSI-MDI/MDI_Library_container
MDI Mechanic container for the MDI Library
Language:Dockerfile
MolSSI-MDI/MDI_INQ
MDI Mechanic report repo for INQ
Language:Python
MolSSI-MDI/dftbplus
DFTB+ general package for performing fast atomistic simulations
MolSSI-MDI/MDI_Docker
Repository for running / developing the MDI Library within a Docker environment
Language:Dockerfile
MolSSI-MDI/MDI_MC_Demo
Language:Python1