Merge pull request #96 from mkandes/sdsc-0.17.3-gh-86-pkg-spec-pyscf

Add [email protected] % [email protected] to expanse/0.17.3/cpu/b

etc/spack/sdsc/expanse/0.17.3/cpu/b/specs/gcc@10.2.0/py-pyscf@2.2.0.sh

@@ -0,0 +1,76 @@
+#!/usr/bin/env bash
+
+#SBATCH [email protected]
+#SBATCH --account=use300
+#SBATCH --reservation=root_73
+#SBATCH --partition=ind-shared
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=1
+#SBATCH --cpus-per-task=16
+#SBATCH --mem=32G
+#SBATCH --time=02:00:00
+#SBATCH --output=%x.o%j.%N
+
+declare -xr LOCAL_TIME="$(date +'%Y%m%dT%H%M%S%z')"
+declare -xir UNIX_TIME="$(date +'%s')"
+
+declare -xr LOCAL_SCRATCH_DIR="/scratch/${USER}/job_${SLURM_JOB_ID}"
+declare -xr TMPDIR="${LOCAL_SCRATCH_DIR}"
+
+declare -xr SYSTEM_NAME='expanse'
+
+declare -xr SPACK_VERSION='0.17.3'
+declare -xr SPACK_INSTANCE_NAME='cpu'
+declare -xr SPACK_INSTANCE_VERSION='b'
+declare -xr SPACK_INSTANCE_DIR="/cm/shared/apps/spack/${SPACK_VERSION}/${SPACK_INSTANCE_NAME}/${SPACK_INSTANCE_VERSION}"
+
+declare -xr SLURM_JOB_SCRIPT="$(scontrol show job ${SLURM_JOB_ID} | awk -F= '/Command=/{print $2}')"
+declare -xr SLURM_JOB_MD5SUM="$(md5sum ${SLURM_JOB_SCRIPT})"
+
+declare -xr SCHEDULER_MODULE='slurm'
+
+echo "${UNIX_TIME} ${SLURM_JOB_ID} ${SLURM_JOB_MD5SUM} ${SLURM_JOB_DEPENDENCY}" 
+echo ""
+
+cat "${SLURM_JOB_SCRIPT}"
+
+module purge
+module load "${SCHEDULER_MODULE}"
+module list
+. "${SPACK_INSTANCE_DIR}/share/spack/setup-env.sh"
+shopt -s expand_aliases
+source ~/.bashrc
+
+declare -xr SPACK_PACKAGE='[email protected]'
+declare -xr SPACK_COMPILER='[email protected]'
+declare -xr SPACK_VARIANTS=''
+declare -xr SPACK_DEPENDENCIES="^[email protected]/$(spack find --format '{hash:7}' [email protected]  % ${SPACK_COMPILER} ~mpi) ^[email protected]/$(spack find --format '{hash:7}' [email protected] % ${SPACK_COMPILER})"
+declare -xr SPACK_SPEC="${SPACK_PACKAGE} % ${SPACK_COMPILER} ${SPACK_VARIANTS} ${SPACK_DEPENDENCIES}"
+
+printenv
+
+spack config get compilers  
+spack config get config  
+spack config get mirrors
+spack config get modules
+spack config get packages
+spack config get repos
+spack config get upstreams
+
+time -p spack spec --long --namespaces --types --reuse "${SPACK_SPEC}"
+if [[ "${?}" -ne 0 ]]; then
+  echo 'ERROR: spack concretization failed.'
+  exit 1
+fi
+
+time -p spack install --jobs "${SLURM_CPUS_PER_TASK}" --fail-fast --yes-to-all --reuse "${SPACK_SPEC}"
+if [[ "${?}" -ne 0 ]]; then
+  echo 'ERROR: spack install failed.'
+  exit 1
+fi
+
+spack module lmod refresh --delete-tree -y
+
+#sbatch --dependency="afterok:${SLURM_JOB_ID}" '[email protected]'
+
+sleep 30

var/spack/repos/sdsc/packages/py-pyscf/package.py

@@ -0,0 +1,58 @@
+# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+
+from spack import *
+
+
+class PyPyscf(PythonPackage):
+    """PySCF is a collection of electronic structure programs powered
+    by Python."""
+
+    homepage = "https://pyscf.org"
+    pypi = "pyscf/pyscf-2.2.0.tar.gz"
+
+    #maintainers("naromero77")
+
+    version("2.2.0", sha256="8f65042cf7e86aa5088756988eb90418befcd18f07a6b8c597229a5f2ba4f644")
+    version("2.1.1", sha256="608442171f5db106b02a95c878c65798fbbd87dc0ce50551a2e081e7d206adb0")
+    version("2.1.0", sha256="45feecc9c9a0ce18dee73c5b178fb0faa3f0c0d3dd5f98b48dc2370c9e13d05b")
+    version("2.0.1", sha256="b2f00330f98edf7c5b8272904fc11ca74f4677219ba6468aaa7154580efd9edd")
+    version("1.7.5", sha256="52856b39f0ada2f6340757caa65dc5c1d9a3cdfceea2a6615ad8af92664a6c69")
+    version("1.7.3", sha256="62a26146a222140395b276ea33182f87809a21989ddcf78e2dcb8e35ebc57af2")
+
+    # dependencies
+    depends_on("[email protected]:", type="build", when="@2.1:")
+    depends_on("[email protected]:", type="build")
+    depends_on("[email protected]:", type=("build", "run"), when="@2.1:")
+    depends_on("[email protected]:", type=("build", "run"))
+    depends_on("py-setuptools", type="build")
+    depends_on("[email protected]:", type=("build", "run"))
+    depends_on("[email protected]:", type=("build", "run"), when="@2:")
+    conflicts("^[email protected]:1.17", when="@2:")
+    depends_on("[email protected]:", type=("build", "run"))
+    depends_on("[email protected]:", type=("build", "run"), when="@2.1:")
+    depends_on("py-scipy@:1.1.0", when="^python@:3.7 platform=darwin", type=("build", "run"))
+    conflicts("^[email protected]:1.5.1", when="@2:")
+    depends_on("[email protected]:", type=("build", "run"))
+    depends_on("[email protected]:", type=("build", "run"), when="@2:")
+    depends_on("blas")
+    depends_on("libcint+coulomb_erf+f12")
+    depends_on("libxc")
+    depends_on("xcfun")
+
+    def setup_build_environment(self, env):
+        # Tell PSCF where supporting libraries are located."
+        spec = self.spec
+
+        pyscf_search_dir = []
+        pyscf_search_dir.append(spec["blas"].prefix)
+        pyscf_search_dir.append(spec["libcint"].prefix)
+        pyscf_search_dir.append(spec["libcint"].prefix.lib64)
+        pyscf_search_dir.append(spec["libxc"].prefix)
+        pyscf_search_dir.append(spec["xcfun"].prefix)
+        pyscf_search_dir.append(spec["xcfun"].prefix.include.XCFun)
+
+        env.set("PYSCF_INC_DIR", ":".join(pyscf_search_dir))