jhrmnn / mona
Calculation framework
☆13Updated 4 months ago
Related projects: ⓘ
- ☆19Updated last year
- High Performance Computing Strategies for Boundary Value Problems☆39Updated 9 months ago
- Quantum Monte Carlo Kernel Library☆34Updated 2 months ago
- This plugin enables VMD to display data stored in h5 files that are structured according to the H5MD specifications (http://nongnu.org/h5…☆10Updated 5 years ago
- Quantum Chemistry Laboratory package☆19Updated 2 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and partic…☆32Updated this week
- GW100 data repository and post processing tools☆10Updated 9 months ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆20Updated this week
- Hartree Fock solver☆26Updated 6 years ago
- This is obsolete. Use this:☆20Updated 8 years ago
- The Basic Matrix Library (bml)☆38Updated 3 weeks ago
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆52Updated last week
- A crystal structure finder written in PyQt5 and Python3☆13Updated last month
- Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor …☆27Updated 6 months ago
- funsies is a lightweight workflow engine 🔧☆40Updated 2 years ago
- Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…☆45Updated 7 months ago
- LaTeX/Tikz package. It provides several commands in order to draw atomic orbitals and molecular orbitals diagrams.☆12Updated 8 years ago
- A curated list of bookmarks, packages, tutorials, videos and other cool resources done in Chapel language.☆20Updated 3 years ago
- MolSSI Integral Reference Project☆24Updated 3 years ago
- This is a python module for automating Raman calculations using GAMESS(us).☆9Updated 3 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆65Updated last year
- This is a mirror. Please check our main website on gitlab.☆22Updated last week
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 2 years ago
- Visualization and editing of periodic molecular structure files.☆23Updated 8 months ago
- ☆62Updated this week
- MPIRUN wrapper script to generate and execute an MPIRUN command line.☆10Updated 9 years ago
- Finite element methods for electronic structure calculations on small systems☆33Updated 2 months ago
- Library for Green’s function based electronic structure theory calculations☆19Updated this week
- ☆38Updated last week
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆18Updated last year