xtb 6.7.0

Webpage

https://xtb-docs.readthedocs.io/en/latest/
https://github.com/grimme-lab/xtb

Version

6.7.0

Build Environment

  • gcc 10.3.1 (gcc-toolset/10)
  • Ninja 1.11.1
  • Python 3.10 (conda)

Files Required

  • xtb and other packages are downloaded in the procedure below.

Build Procedure

#!/bin/sh

VERSION=6.7.0
INSTALL_DIR=/apl/xtb/${VERSION}

WORKDIR=/gwork/users/$USER

XTB_GITHUB=https://github.com/grimme-lab/xtb.git
XTB_TAG=v$VERSION

# ----------------------------------------------------

cd ${WORKDIR}
if [ -d ${VERSION} ]; then
 mv ${VERSION} ${VERSION}-remove
 rm -rf ${VERSION}-remove &
fi
git clone ${XTB_GITHUB} $VERSION
cd $VERSION
git checkout refs/tags/${XTB_TAG}

export OMP_NUM_THREADS=8
. /apl/conda/20240305/conda_init.sh

module -s purge
module -s load gcc-toolset/10
module -s load ninja/1.11.1

# install meson
pip3 install --user meson==0.64.1
export PATH=~/.local/bin:$PATH

meson setup build \
           --buildtype release \
           --optimization 2 \
           -Dprefix=${INSTALL_DIR} \
           -Dlapack="openblas" \
           -Dopenmp="true"

ninja -C build test
ninja -C build install

Tests

One of the tests failed. Changing compiler version or lapack implementation don't help.

  • 117/148 xtb:unit / iff FAIL 0.70s exit status 2

Notes

  • (assumed to be used with ORCA)
  • MKL version also works fine. (We chose OpenBLAS not for performance but for simpler library dependency.)
  • Newer version of meson is necessary only in the build stage. We didn't install it to the shared region (like /apl).
    • We didn't test meson verson 1.x series.
  • New version of GCC (11 or later) failed to build or failed more tests. We thus employ GCC 10 this time.
  • GPU utilization is not tested.
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