diff --git a/inference/worker.sh b/inference/worker.sh index bdd0476..410b65e 100755 --- a/inference/worker.sh +++ b/inference/worker.sh @@ -38,6 +38,10 @@ LogDir=${LOGDIR} . "$ParameterFile" +# Prefer OpenFoldDir if set; otherwise use repo root relative to this script. +PYFIX_DIR="${OpenFoldDir:-$(cd -- "$(dirname -- "${BASH_SOURCE[0]}")/.." &>/dev/null && pwd)}/pyfix" +export PYTHONPATH="${PYFIX_DIR}:${PYTHONPATH:-}" + export LD_PRELOAD=/usr/lib/FJSVtcs/ple/lib64/libpmix.so:$LD_PRELOAD ulimit -s 16384 diff --git a/making_pyfix.sh b/making_pyfix.sh new file mode 100755 index 0000000..b8e2413 --- /dev/null +++ b/making_pyfix.sh @@ -0,0 +1,10 @@ +#!/bin/sh +set -eu + +mkdir -p ./pyfix + +cat > ./pyfix/sitecustomize.py <<'PY' +import distutils.version # ensure distutils.version attribute exists +PY + +echo "[OK] wrote ./pyfix/sitecustomize.py" diff --git a/pyfix/sitecustomize.py b/pyfix/sitecustomize.py new file mode 100644 index 0000000..029359c --- /dev/null +++ b/pyfix/sitecustomize.py @@ -0,0 +1 @@ +import distutils.version # ensure distutils.version attribute exists diff --git a/scripts/install_fugaku_others.sh b/scripts/install_fugaku_others.sh index fe5fee5..48ca8b2 100755 --- a/scripts/install_fugaku_others.sh +++ b/scripts/install_fugaku_others.sh @@ -132,7 +132,20 @@ popd # mpi4py #env MPICC=`which mpifcc` pip3 install mpi4py -env MPICFG="fujitsu-mpi" pip3 install mpi4py==3.1.4 +#env MPICFG="fujitsu-mpi" pip3 install mpi4py==3.1.4 + +# mpi4py +#export SETUPTOOLS_USE_DISTUTILS=stdlib +#pip3 install -U "pip<24.1" "setuptools<70" "wheel" +#env MPICFG=fujitsu-mpi MPICC=/opt/FJSVxtclanga/tcsds-1.2.42/bin/mpifcc \ +# pip3 install --no-build-isolation mpi4py==3.1.4 + +# mpi4py +export SETUPTOOLS_USE_DISTUTILS=stdlib +pip3 install -U "pip<24.1" "setuptools<70" "wheel" + +env MPICFG="fujitsu-mpi" MPICC="$(which mpifcc)" \ + pip3 install --no-build-isolation mpi4py==3.1.4 # OpenFold pushd $OPENFOLDDIR