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awesome-qc-programs

https://github.com/hebrewsnabla/awesome-qc-programs

Last synced: 3 days ago
JSON representation

programs, solid
toolchain/workflow
- yambopy
- grimme-lab/mctc-lib
- AaronTools.py
- qmflows
- JunboLu/CP2K_kit
- QuantumESPRESSOBase.jl - tools](https://github.com/aiidateam/qe-tools)
- bgw_qe_tools
- molpy
- wannier90_utilities
- CECget/VASP_scripts - Jia/VASP-script](https://github.com/Angel-Jia/VASP-script), [tamaswells/VASP_script](https://github.com/tamaswells/VASP_script), [VASPy](https://github.com/PytLab/VASPy), [vise](https://github.com/kumagai-group/vise)
- VASP2ABINIT
- pyDFTutils
- DFTK.jl
- qchem-parsers
- orbkit
- eronca/PYQCTools
- PySCF.jl
- brentp/bsub
- orca-oniom-accelerator
- GauEXTDFTD4
- jobage
- qcscine/autocas
- romankempt/aimstools
programs
- fast_sscf - SCF
- gimic
- BSE_k_ISDF.jl
- piecuch-group/cct3
- pyscf-ecCC-TCC
- aquarius
- theodore-qc
- susilehtola/erkale
- losc
- electronic-structure/SIRIUS
- QuantumPackage/qp2
- CCQC/Quax - order derivatives of popular electronic structure methods
- ValeevGroup/mpqc
- QuantumChemistry.jl
- fishjojo/pycosmosac - RS_py](https://github.com/TUHH-TVT/openCOSMO-RS_py)
- NEO-DFT
- ddPCM
- GQCP
- QMC-Cornell/CHAMP
- HartreeFockBogoliubov.jl
- GauXC
- exciting
- molsturm
- cppe
- ce-tddft - tddft](https://github.com/sheyua/RT-tddft), [rt_electronic_structure](https://github.com/DYehorova/rt_electronic_structure)
- cc-ats/qed-tddft
- ITDDFT_for_QE
- QUICK
- gamma
- aces4
- dftlibs/xcauto
- DiffiQult
- HelFEM
- HamiltonianPy
- qcserenity/serenity
- Multi-FED-FCD
- QuAcK
- sail-sg/jax_xc
- openrsp
- Warlocat/x2camf
- januseriksen/decodense
programs, opt/freq
programs, MR
- hczhai/pyblock - preview](https://github.com/block-hczhai/block2-preview), [pyblock3-preview](https://github.com/block-hczhai/pyblock3-preview)
- quanp/OpenMolcas - bath CI), Block (DMRG), and CheMPS2 (DMRG)
- Dice
- shuaigroup/Renormalizer
- gkclab/libdmet_preview - DMET](https://github.com/SebWouters/QC-DMET), [fishjojo/pydmfet](https://github.com/fishjojo/pydmfet), [pDMET](https://github.com/hungpham2017/pDMET), [MoleOrbitalHybridAnalyst/DMET-preview](https://github.com/MoleOrbitalHybridAnalyst/DMET-preview), [yangdatou/pydmet](https://github.com/yangdatou/pydmet)
- DMFTwDFT - Yale/fcdmft](https://github.com/ZhuGroup-Yale/fcdmft)
- evangelistalab/forte
- CDFCI
- SinaMostafanejad/OpenRDM
- mcci
- graci
- hczhai/fci-siso
- BoothGroup/Vayesta
- ankit76/fp_afqmc - qmc/pauxy](https://github.com/pauxy-qmc/pauxy), [qmcpack](https://github.com/QMCPACK/qmcpack), [WagnerGroup/pyqmc](https://github.com/WagnerGroup/pyqmc), [deepqmc](https://github.com/deepqmc/deepqmc)
- hczhai/CSF
programs, ML
demo/toy proj
- kspy-tddft
- dspoel/Toy-MD
- baopengbp/Teaching-Codes
- pyscf/naive-hci
- rchem
- CrawfordGroup/pycc - cluster-equations](https://github.com/yangdatou/coupled-cluster-equations)
- pycdft
- awhite862/cqcpy
- lightspeed
- mqcPack
- cingchun/gvb
- EasyMPS
- stefabat/MolecularIntegrals - Davidson](https://github.com/jjgoings/McMurchie-Davidson), [EZSCF](https://github.com/XiaoLiu161147/EZSCF)
- ImplementingDFT
- tinydft
- gkclab/pickle
- kthpanor/echem
- sunqm/pbchf
- rust-scf
numerical tools
- hptt - Performance Tensor Transpose library
- ValeevGroup/BTAS
- ctf
- gracequantum/tensor
- tblis
- elsi-interface
- ITensorPySCF.jl
- cupy
- HDF5_utils
- jjgoings/davidson
- ybyygu/rust-lbfgs
- pybind11_numpy
- SciAlgs.jl
- LBFGSpp
- variational_mesh
second quant
benchmarks/databases
- pbcdft_pyscf_benchmarks
- grimme-lab/mstore
- ACCDB
- Collection_of_Frequency_Scale_Factors
- seunghoonlee89/Fe4S4_gen_CAS
- the-hampel/solid_input
- bench_density_gradient_wfn
- Active-space-model-for-PClusters - Iron-Sulfur-Clusters](https://github.com/zhendongli2008/Active-space-model-for-Iron-Sulfur-Clusters)
- HPQC-LABS/AI_ENERGIES
guide
visual
- vmd_cube
- vmd-python
- ferricyanide
- moleview
- mayavi
- py3dmol
- 3Dmol.js
- ElectronVisualized
fun
- asciiMol

Programming Languages

Python 76 C++ 28 Fortran 21 Julia 10 Jupyter Notebook 7 C 6 Rust 4 Shell 3 HTML 2 JavaScript 1

Categories

programs 41 toolchain/workflow 23 demo/toy proj 19 numerical tools 15 programs, MR 15 programs, ML 12 benchmarks/databases 9 visual 8 second quant 7 programs, solid 6 guide 6 programs, opt/freq 5 fun 1

Sub Categories

Keywords

quantum-chemistry 25 computational-chemistry 16 chemistry 15 density-functional-theory 12 python 11 electronic-structure 9 dft 7 physics 6 hartree-fock 6 gpu 5 materials-science 5 ab-initio 5 fortran 4 quantum-mechanics 4 quantum 3 machine-learning 3 tensor 3 cuda 3 computational-physics 3 electronic-structure-calculations 3 deep-learning 3 julia 3 optimization 2 quantum-dynamics 2 quantum-espresso 2 dmrg 2 tddft 2 simulation 2 kohn-sham 2 abinit 2 quantum-chemistry-programs 2 pytorch 2 computational-biology 2 rocm 2 drug-discovery 2 visualization 2 pyscf 2 rust 2 optimization-tools 1 dynamics 1 electron-phonon 1 matrix-product-states 1 condensed-matter 1 automatic-differentiation 1 transition-states 1 mobility 1 spectra 1 molecular-dynamics 1 temperature 1 tensor-networks 1