PSI4 1.11

Webpage

https://psicode.org/

Version

1.11

Build Environment

  • (download during installation)
    • miniforge 2026.2.3-3 (python 3.12)

Files Required

  • (will be downloaded during the installation)

Build Procedure

#!/bin/sh

VERSION=1.11
INSTALL_DIR=/apl/psi4/${VERSION}
#INSTALL_DIR=/home/users/qf7/Software/PSI4/1.11/firsttry
PSI4_URL=https://github.com/psi4/psi4.git

WORKDIR=/gwork/users/${USER}

MINIFORGE_VERSION=26.3.2-3
MINIFORGE_ARCH=Linux-x86_64
MINIFORGE=Miniforge3-${MINIFORGE_VERSION}-${MINIFORGE_ARCH}.sh
MINIFORGE_URL=https://github.com/conda-forge/miniforge/releases/download/${MINIF
ORGE_VERSION}/${MINIFORGE}

export LANG=C
PARALLEL=12

# -----------------------------------------------------------------
umask 0022

module -s purge
module -s load pbs/23.06.06

cd ${INSTALL_DIR}
wget ${MINIFORGE_URL}
sh ${MINIFORGE} -b -p ${INSTALL_DIR}/miniforge3
${INSTALL_DIR}/miniforge3/bin/conda shell.bash hook > ${INSTALL_DIR}/conda_init.sh
${INSTALL_DIR}/miniforge3/bin/conda shell.tcsh hook > ${INSTALL_DIR}/conda_init.csh
. ${INSTALL_DIR}/conda_init.sh
rm -f ${MINIFORGE} wget-log

echo "hdf5==1.*" >> ${INSTALL_DIR}/miniforge3/conda-meta/pinned

cd ${WORKDIR}
if [ -d psi4 ]; then
 mv psi4 psi4-erase
 rm -rf psi4-erase &
fi
git clone -b v${VERSION} ${PSI4_URL}
cd psi4

conda/psi4-path-advisor.py env --python 3.12 --name base --disable addons docs
conda env update --file env_base.yaml
conda install -y regex jsonschema doxygen geometric gcp-correction \
                zlib fortran-compiler pylibefp armadillo \
                unidecode dftd3-python dftd4-python pyeinsums

export CMAKE_POLICY_VERSION_MINIMUM=3.5
mkdir build && cd build

cmake .. \
 -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
 -DBUILD_SHARED_LIBS=ON \
 -DCMAKE_C_COMPILER=gcc \
 -DCMAKE_CXX_COMPILER=g++ \
 -DCMAKE_Fortran_COMPILER=gfortran \
 -DENABLE_CheMPS2=ON \
 -DENABLE_Einsums=ON \
 -DENABLE_IntegratorXX=ON \
 -DENABLE_OpenOrbitalOptimizer=ON \
 -DENABLE_PCMSolver=ON \
 -DENABLE_adcc=OFF \
 -DENABLE_ambit=ON \
 -DENABLE_bse=ON \
 -DENABLE_ccsort=OFF \
 -DENABLE_cct3=ON \
 -DENABLE_cppe=ON \
 -DENABLE_ddx=ON \
 -DENABLE_dkh=ON \
 -DENABLE_ecpint=ON \
 -DENABLE_gdma=ON \
 -DENABLE_libefp=ON \
 -DENABLE_mdi=ON \
 -DENABLE_psi4fockci=ON \
 -DENABLE_simint=ON \
 -DENABLE_snsmp2=OFF \
 -DENABLE_transqt2=OFF \
 -DENABLE_v2rdm_casscf=ON
make -j ${PARALLEL}
make install

export PATH=${INSTALL_DIR}/bin:${PATH}
export LD_LIBRARY_PATH=${INSTALL_DIR}/lib:${LD_LIBRARY_PATH}
export PYTHONPATH=${INSTALL_DIR}/lib:${PYTHONPATH}

ctest -j${PARALLEL}
mkdir -p ${INSTALL_DIR}/test_results
cp Testing/Temporary/* ${INSTALL_DIR}/test_results

Test

dlpnocc-4 test timed out. All the other tests have passed successfully.

Notes

  • almost the same procedure as 1.10
  • Build error occurred when adcc, ccsort, or transqt2 was enabled. We thus disabled them.
    • When the "snsmp2" option is enabled, the build succeeded, but the tests of snsmp2 failed. So we disabled it.
  • For hdf5, version 2.x caused errors. 1.x (1.14.6) was used instead (version was pinned using "conda-meta/pinned").