| stdenv-linux-haswell |
qchem.aggressiveStdenv |
The default build environment for Unix packages in Nixpkgs |
| AmberTools-24 |
qchem.ambertools |
Tools for molecular mechanics and molecular dynamics with AMBER |
| amd-fftw-5.0 |
qchem.amd-fftw |
Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs |
| arpack-3.9.1 |
qchem.arpack |
A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. |
| arpack-3.9.1 |
qchem.arpack-mpi |
A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. |
| Autodock-Vina-1.2.3 |
qchem.autodock-vina |
Molecular docking with classical scoring functions |
| pyPHSPU-2022-05-23 |
qchem.autoint |
Poly harmonic spline and partition of unity interpolation |
| avogadro2-1.99.0 |
qchem.avogadro2 |
Molecule editor and visualizer |
| bagel-1.2.2-2024-04-19 |
qchem.bagel |
Brilliantly Advanced General Electronic-structure Library |
| bagel-1.2.2-2024-04-19 |
qchem.bagel-serial |
Brilliantly Advanced General Electronic-structure Library |
| boost-1.81.0 |
qchem.boost-mpi |
Collection of C++ libraries |
| cefine-2.24 |
qchem.cefine |
Non-interactive command-line wrapper around turbomoles define |
| cfour-2.1 |
qchem.cfour |
Specialist coupled cluster software. |
| CheMPS2-1.8.12 |
qchem.chemps2 |
A spin-adapted implementation of DMRG for ab initio quantum chemistry |
| cp2k-2024.3 |
qchem.cp2k |
Quantum chemistry and solid state physics program |
| CPCM-X-unstable-2024-03-04 |
qchem.cpcm-x |
Extended conductor-like polarizable continuum solvation model |
| crest-3.0.2 |
qchem.crest |
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package |
| dalton-2020.1 |
qchem.dalton |
Quantum chemistry code specialised on exotic properties. |
| dftbplus-unstable-2024-08-23 |
qchem.dftbplus |
DFTB+ general package for performing fast atomistic simulations |
| dftd3-3.2.1 |
qchem.dftd3 |
Dispersion correction for DFT |
| dftd4-3.6.0 |
qchem.dftd4 |
Generally Applicable Atomic-Charge Dependent London Dispersion Correction |
| dice-2024-07-02 |
qchem.dice |
Heatbath configuration interaction program |
| dirac-22.0 |
qchem.dirac |
The DIRAC program computes molecular properties using relativistic quantum chemical methods. |
| dkh-1.2 |
qchem.dkh |
Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module |
| ergoscf-3.8.2 |
qchem.ergoscf |
Quantum chemistry program for large-scale self-consistent field calculations |
| et-20240909 |
qchem.et |
Electronic structure program for coupled cluster |
| exatensor-2020-07-15 |
qchem.exatensor |
ExaTENSOR is a basic numerical tensor algebra library fordistributed HPC systems equipped with multicore CPU and NVIDIA or AMD GPU. |
| ExchCXX-unstable-2024-07-28 |
qchem.exchcxx |
Exchange correlation library for density functional theory calculations |
| exciting-neon.0.1 |
qchem.exciting |
Full-potential all-electron density-functional-theory package |
| fftw-double-3.3.10 |
qchem.fftw |
Fastest Fourier Transform in the West library |
| fftw-double-3.3.10 |
qchem.fftw-mpi |
Fastest Fourier Transform in the West library |
| fftw-single-3.3.10 |
qchem.fftwSinglePrec |
Fastest Fourier Transform in the West library |
| gabedit-2.5.1 |
qchem.gabedit |
Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages |
| gamess-us-2024R2P1 |
qchem.gamess-us |
GAMESS is a program for ab initio molecular quantum chemistry |
| gator-0.2.0 |
qchem.gator |
Program for computational spectroscopy and calculations of molecular properties |
| gau2grid-2.0.7 |
qchem.gau2grid |
Fast computation of a gaussian and its derivative on a grid |
| gaussview-6.0.16 |
qchem.gaussview |
GUI for the Gaussian quantum chemistry software package |
| GauXC-unstable-2024-09-30 |
qchem.gauxc |
Evaluation of quantities related to the exchange-correlation energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory |
| gdma-2.3.3 |
qchem.gdma |
Global Distributed Multipole Analysis from Gaussian Wavefunctions |
| gfn0-unstable-2024-07-18 |
qchem.gfn0 |
Standalone implementation of the GFN0-xTB method |
| gfnff-unstable-2024-08-02 |
qchem.gfnff |
A standalone library of the GFN-FF method. Extracted in large parts from the xtb program |
| gMultiwfn-3.4.1-0 |
qchem.gmultiwfn |
gfortran port of Multiwfn |
| gpaw-24.1.0 |
qchem.gpaw |
Density functional theory and beyond within the projector-augmented wave method |
| graci-20231004 |
qchem.graci |
General Reference Configuration Interaction package |
| gromacs-2024.4 |
qchem.gromacs |
Molecular dynamics software package |
| gromacs-2024.4 |
qchem.gromacsDouble |
Molecular dynamics software package |
| gromacs-2024.4 |
qchem.gromacsDoubleMpi |
Molecular dynamics software package |
| gromacs-2024.4 |
qchem.gromacsMpi |
Molecular dynamics software package |
| gsl-2.8 |
qchem.gsl |
GNU Scientific Library, a large numerical library |
| harminv-1.4.2 |
qchem.harminv |
Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids |
| hdf5-cpp-1.14.5 |
qchem.hdf5 |
Data model, library, and file format for storing and managing data |
| hdf5-cpp-fortran-1.14.5 |
qchem.hdf5-full |
Data model, library, and file format for storing and managing data |
| hpcg-3.1 |
qchem.hpcg |
HPC conjugate gradient benchmark |
| hpl-2.3 |
qchem.hpl |
Portable Implementation of the Linpack Benchmark for Distributed-Memory Computers |
| i-pi-3.0 |
qchem.i-pi |
Universal force engine for ab initio and force field driven (path integral) molecular dynamics |
| IboView-20211019-RevA |
qchem.iboview |
Calculator and visualiser for Intrinsic Bond Orbitals |
| IntegratorXX-unstable-2023-08-10 |
qchem.integratorxx |
Reusable DFT Grids for the Masses |
| janpa-2.02 |
qchem.janpa |
Natural atomic orbital population analysis |
| libGDSII-0.21 |
qchem.libGDSII |
Library and command-line utility for reading GDSII geometry files |
| libecpint-1.0.7 |
qchem.libecpint |
C++ library for the efficient evaluation of integrals over effective core potentials |
| libefp-1.5.0-psi4 |
qchem.libefp |
Parallel implementation of the Effective Fragment Potential Method |
| libint-2.9.0 |
qchem.libint |
Library for the evaluation of molecular integrals of many-body operators over Gaussian functions |
| libMBD-0.12.8 |
qchem.libmbd |
Many-body dispersion library |
| libtensor-3.0.1 |
qchem.libtensor |
C++ library for tensor computations |
| libvdwxc-24.02.2020 |
qchem.libvdwxc |
Portable C library of density functionals with van der Waals interactions for density functional theory |
| libvori-220621 |
qchem.libvori |
Library for Voronoi integration of electron densities |
| libwfa-2020-02-19 |
qchem.libwfa |
Wave-function analysis tool library for quantum chemical applications |
| libxc-6.2.2 |
qchem.libxc |
Library of exchange-correlation functionals for density-functional theory |
| libxsmm-1.17 |
qchem.libxsmm |
Library targeting Intel Architecture for specialized dense and sparse matrix operations, and deep learning primitives |
| luscus-0.8.6 |
qchem.luscus |
Portable GUI for MOLCAS and other quantum chemical software |
| MacroQC-1.0.6-2022-09-09 |
qchem.macroqc |
An electronic structure theory software for large-scale applications |
| meep-1.29.0 |
qchem.meep |
Free finite-difference time-domain (FDTD) software for electromagnetic simulations |
| mkl-2023.1.0.46342 |
qchem.mkl |
Intel OneAPI Math Kernel Library |
| openmolcas-24.10 |
qchem.molcas |
Advanced quantum chemistry software package |
| openmolcas-24.10 |
qchem.molcasDice |
Advanced quantum chemistry software package |
| molden-6.3 |
qchem.molden |
Display and manipulate molecular structures |
| moltemplate-2.20.21 |
qchem.moltemplate |
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies |
| mopac-23.0.0 |
qchem.mopac |
Semiempirical quantum chemistry |
| openmpi-5.0.6 |
qchem.mpi |
Open source MPI-3 implementation |
| mrcc-2023.08.28 |
qchem.mrcc |
MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations. |
| mrchem-1.1.4 |
qchem.mrchem |
Numerical real-space code for molecular electronic structure calculations |
| mrcpp-1.5.0 |
qchem.mrcpp |
General purpose numerical mathematics library based on multiresolution analysis |
| mt-dgeem-20160114 |
qchem.mt-dgemm |
Simple matrix multiplication performance test |
| multiwfn-3.8-2024-06-14 |
qchem.multiwfn |
Multifunctional wave function analyser. |
| numsa-unstable-2024-03-04 |
qchem.numsa |
Solvent accessible surface area calculation |
| nwchem-7.2.3 |
qchem.nwchem |
Open Source High-Performance Computational Chemistry |
| octave-9.2.0 |
qchem.octave |
Scientific Programming Language |
| octave-9.2.0 |
qchem.octave-opt |
Scientific Programming Language |
| octopus-14.1 |
qchem.octopus |
Real-space time dependent density-functional theory code |
| openmm-8.2.0 |
qchem.openmm |
Toolkit for molecular simulation using high performance GPU code |
| orca-6.0.1 |
qchem.orca |
Ab initio quantum chemistry program package |
| orient-5.0.10 |
qchem.orient |
Program for carrying out calculations of various kinds for an assembly of interacting molecules |
| osu-benchmark-5.6.3 |
qchem.osu-benchmark |
MPI micro benchmark suite |
| packmol-20.14.2 |
qchem.packmol |
Generating initial configurations for molecular dynamics |
| pcmsolver-1.3.0 |
qchem.pcmsolver |
API for the Polarizable Continuum Model |
| pdbfixer-1.8.1 |
qchem.pdbfixer |
Toolkit for molecular simulation using high performance GPU code |
| Pegamoid-2.8 |
qchem.pegamoid |
Python GUI for OpenMolcas |
| plt2cub-1.0 |
qchem.plt2cub |
Conversion utility for Turbomole's plt file to Cube format |
| polyply-1.7.0 |
qchem.polyply |
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates |
| project-shell-0.9 |
qchem.project-shell |
shell.nix generator |
| psi4-1.9.1 |
qchem.psi4 |
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
| pysisyphus-unstable-2024-06-12 |
qchem.pysisyphus |
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths |
| qdng-1.0.0 |
qchem.qdng |
Quantum dynamics program package |
| qmcpack-3.17.1 |
qchem.qmcpack |
Many-body ab initio Quantum Monte Carlo code for electronic structure calculations |
| quantum-espresso-7.2 |
qchem.quantum-espresso |
Electronic-structure calculations and materials modeling at the nanoscale |
| salmon-2.2.1 |
qchem.salmon |
Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience |
| scalapack-2.2.1 |
qchem.scalapack |
Library of high-performance linear algebra routines for parallel distributed memory machines |
| sgroup-1.0 |
qchem.sgroup |
Determination of the space group and unit cell for a periodic solid |
| sharc-3.0.1 |
qchem.sharc |
Molecular dynamics (MD) program suite for excited states |
| sharc-3.0.1 |
qchem.sharc-bagel |
Molecular dynamics (MD) program suite for excited states |
| sharc-3.0.1 |
qchem.sharc-full |
Molecular dynamics (MD) program suite for excited states |
| sharc-3.0.1 |
qchem.sharc-molcas |
Molecular dynamics (MD) program suite for excited states |
| sharc-3.0.1 |
qchem.sharc-orca |
Molecular dynamics (MD) program suite for excited states |
| sharc-3.0.1 |
qchem.sharc-turbomole |
Molecular dynamics (MD) program suite for excited states |
| sharc-3.0.1 |
qchem.sharc-unwrapped |
Molecular dynamics (MD) program suite for excited states |
| siesta-4.1.5 |
qchem.siesta |
First-principles materials simulation code using DFT |
| siesta-4.1.5 |
qchem.siesta-mpi |
First-principles materials simulation code using DFT |
| simple-dftd3-1.2.0 |
qchem.simple-dftd3 |
Reimplementation of the DFT-D3 program |
| slurm-tools-1.2.2 |
qchem.slurm-tools |
Collection of scripts to integrate nix and slurm |
| spglib-2.5.0 |
qchem.spglib |
C library for finding and handling crystal symmetries |
| stdenv-linux-haswell |
qchem.stdenv |
The default build environment for Unix packages in Nixpkgs |
| stream-benchmark-2013 |
qchem.stream-benchmark |
Measure memory transfer rates in MB/s for simple computational kernels |
| theodore-3.1.1 |
qchem.theodore |
Parallel Python program package for post-processing wave function data from output files of quantum chemical programs |
| tinker-8.10.5 |
qchem.tinker |
Software Tools for Molecular Design |
| travis-analyzer-29Jul2022 |
qchem.travis-analyzer |
Molecular dynamics trajectory analyzer and visualizer |
| turbomole-7.8.1 |
qchem.turbomole |
General purpose quantum chemistry program. Tools, not Toys! |
| ucc-1.3.0 |
qchem.ucc |
Collective communication operations API |
| ucx-1.17.0 |
qchem.ucx |
Unified Communication X library |
| veloxchem-2022-02-24 |
qchem.veloxchem |
Quantum chemistry software for the calculation of molecular properties and spectroscopies |
| vmd-1.9.3 |
qchem.vmd |
Molecular dynamics visualisation program |
| vmd-python-3.1.4 |
qchem.vmd-python |
Installable VMD as a python module |
| vossvolvox-21.11.2021 |
qchem.vossvolvox |
Volume voxelator and calculator for PDBs |
| wannier90-3.1.0 |
qchem.wannier90 |
Calculation of maximally localised Wannier functions |
| libwfa-2020-02-19 |
qchem.wfaMolcas |
Wave-function analysis tool library for quantum chemical applications |
| wfoverlap-24.08.2020 |
qchem.wfoverlap |
Efficient calculation of wavefunction overlaps |
| wxmacmolplt-7.7.3 |
qchem.wxmacmolplt |
Graphical user interface for GAMESS-US |
| xtb-6.7.1 |
qchem.xtb |
Semiempirical extended tight-binding program package |
| xtb-iff-1.1 |
qchem.xtb-iff |
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations |