UKRmol+

Full suite binary downloads

  • Precompiled binaries in the form of a self-extracting GNU/Linux x86-64-v3 shell archive (v251216).
    Contains an up-to-date UKRmol+ code (GBTOlib 4.0.0-beta, UKRmol-in 3.3.0-beta, UKRmol-out 3.3.0-beta), both in double and quadruple precision version. Compiled with current GCC, Open MPI (SLURM-enabled), OpenBLAS, ScaLAPACK, ELPA, Arpack-ng, SLEPc, and CLBlast. Bundled is also Python3, NumPy and Psi4 (ECP-enabled). See the build script for details.

    Download and install, e.g., to "$HOME/Software/ukrmolp-release" as

    $ cd $HOME/Software
$ curl -O http://195.113.23.26/~jakub/ukrmolp-release-linux64.bash
$ bash ukrmolp-release-linux64.bash

    A sample SLURM script

    #!/bin/bash
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=16
#SBATCH --threads-per-core=1
#SBATCH --mem-per-cpu=8g

. $HOME/Software/ukrmolp-release/bin.double/env.bash

mpiexec --bind-to none -x OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK scatci_integrals
  • Precompiled Windows x86-64-v3 binaries (v251130).
    Contains an up-to-date UKRmol+ code (GBTOlib 4.0.0-beta, UKRmol-in 3.3.0-beta, UKRmol-out 3.3.0-beta), both in double and quadruple precision version. Compiled using GCC 15.2 in a recent MSYS2/MinGW64 environment with limited functionality: Microsoft MPI, OpenBLAS, ScaLAPACK, Arpack-ng, and CLBlast. See the build script for details.

Source code


Documentation


Other

  • Extra utilities based on UKRmol+ on Github.
  • ParaView visualization plugins for UKRmol+ file formats on Github.