Ecosyste.ms: Repos
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GitLab.com / Molcas 23 repositories
Official group for OpenMolcas and other Molcas-related projects.
Molcas/OpenMolcas
OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
Last synced: 23 days ago - Stars: 85 - Forks: 73
Molcas/Mirrors/OpenBLAS
OpenBLAS is an optimized BLAS library based on GotoBLAS2 1.13 BSD version. http://www.openblas.net
Last synced: 11 months ago - Stars: 0 - Forks: 0
Molcas/Mirrors/libwfa
Wave-function analysis tool library
Last synced: 11 months ago - Stars: 0 - Forks: 1
Molcas/Mirrors/libxc
[Library of exchange-correlation functionals for density-functional theory.](http://www.tddft.org/programs/libxc)
Last synced: 11 months ago - Stars: 1 - Forks: 0
Molcas/Aux/Forrest
Special project to run [OpenMolcas](https://gitlab.com/Molcas/OpenMolcas) pipelines.
Last synced: 12 months ago - Stars: 0 - Forks: 0
Molcas/Mirrors/GlobalArrays
Partitioned Global Address Space (PGAS) library for distributed arrays
Last synced: 12 months ago - Stars: 0 - Forks: 0
Molcas/Dockerfiles
Docker files for building Molcas
Last synced: 12 months ago - Stars: 0 - Forks: 0
Molcas/Mirrors/libmsym
molecular point group symmetry lib
Last synced: about 1 year ago - Stars: 0 - Forks: 1
Molcas/Mirrors/lapack-release
LAPACK official release branches
Last synced: about 1 year ago - Stars: 1 - Forks: 0
Molcas/resources
Icons and logos used in the Molcas group
Last synced: 12 months ago - Stars: 0 - Forks: 0
Molcas/Aux/Reports
Special project to run auxiliary jobs fetching data from [OpenMolcas](https://gitlab.com/Molcas/OpenMolcas) pipelines.
Last synced: over 1 year ago - Stars: 0 - Forks: 0
Molcas/Mirrors/qcmaquis
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
Last synced: over 1 year ago - Stars: 1 - Forks: 0
Molcas/gen1int-molcas
This is a modification to the original Gen1Int code (https://gitlab.com/bingao/gen1int), necessary for maintaining compatibility with OpenMolcas.
Last synced: 12 months ago - Stars: 0 - Forks: 0
Molcas/Mirrors/NECI_STABLE
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
Last synced: over 1 year ago - Stars: 1 - Forks: 0
Molcas/Mirrors/CheMPS2
CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
Last synced: over 1 year ago - Stars: 1 - Forks: 0
Molcas/Mirrors/luscus
molecular editor and viewer
Last synced: over 1 year ago - Stars: 1 - Forks: 0
Molcas/Mirrors/nevpt2
QD-NEVPT2 program originally by Angeli, Cimiraglia and Malrieu with QCMaquis DMRG, Cholesky decomposition of integrals and OpenMOLCAS interface support. To be installed and run from OpenMolcas.
Last synced: over 1 year ago - Stars: 0 - Forks: 0
Molcas/Mirrors/libefp
Parallel implementation of the Effective Fragment Potential (EFP) method. https://libefp.github.io/
Last synced: over 1 year ago - Stars: 0 - Forks: 0
Molcas/Mirrors/Block
Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
Last synced: over 1 year ago - Stars: 1 - Forks: 0
