Chemistry

Alphabetical list of available ULHPC software belonging to the 'chem' category. To load a software of this category, use: module load chem/<software>[/<version>]

Software Versions Swsets Architectures Clusters Description
ABINIT 9.4.1 2020b epyc aion ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.
ASE 3.19.0, 3.20.1, 3.21.1 2019b, 2020b broadwell, skylake, epyc, gpu iris, aion ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations in C of functions in ASE. ASE uses it automatically when installed.
CRYSTAL 17 2019b broadwell, skylake iris The CRYSTAL package performs ab initio calculations of the ground state energy, energy gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn- Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of Density-Functional Theory) can be used.
GPAW-setups 0.9.20000 2019b broadwell, skylake iris PAW setup for the GPAW Density Functional Theory package. Users can install setups manually using 'gpaw install-data' or use setups from this package. The versions of GPAW and GPAW-setups can be intermixed.
GPAW 20.1.0 2019b broadwell, skylake iris GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or atom-centered basis-functions.
NAMD 2.13 2019b broadwell, skylake iris NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.
PLUMED 2.5.3, 2.7.0 2019b, 2020b broadwell, skylake, epyc iris, aion PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
QuantumESPRESSO 6.7 2019b, 2020b broadwell, epyc, skylake iris, aion Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
Wannier90 3.1.0 2020b broadwell, epyc, skylake aion, iris A tool for obtaining maximally-localised Wannier functions
kim-api 2.1.3 2019b broadwell, skylake iris Open Knowledgebase of Interatomic Models. KIM is an API and OpenKIM is a collection of interatomic models (potentials) for atomistic simulations. This is a library that can be used by simulation programs to get access to the models in the OpenKIM database. This EasyBuild only installs the API, the models can be installed with the package openkim-models, or the user can install them manually by running kim-api-collections-management install user MODELNAME or kim-api-collections-management install user OpenKIM to install them all.
libctl 4.0.0 2019b broadwell, skylake iris libctl is a free Guile-based library implementing flexible control files for scientific simulations.
libxc 4.3.4, 5.1.2 2019b, 2020b broadwell, skylake, epyc iris, aion Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals.
spglib-python 1.16.0 2020b broadwell, epyc, skylake, gpu aion, iris Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C.
yaff 1.6.0 2019b broadwell, skylake iris Yaff stands for 'Yet another force field'. It is a pythonic force-field code.

Last update: December 1, 2022