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WSLinkK wants to merge 2 commits into from
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Ws link k patch 1 #2

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16ca6a0
Refactor build steps for HDF5 installation on CentOS
WSLinkK Nov 19, 2025
c8568d9
Update modchg_offset size in df.py
WSLinkK Nov 19, 2025
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24 changes: 22 additions & 2 deletions .github/workflows/build_wheels.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -23,8 +23,28 @@ jobs:
CIBW_BUILD: cp38-* cp39-* cp310-* cp311-* cp312-*
CIBW_ARCHS: ${{ matrix.plat.arch }}
CIBW_MANYLINUX_X86_64_IMAGE: "manylinux2014"
CIBW_BEFORE_ALL_LINUX: "sed -i -e 's/mirrorlist/#mirrorlist/g' -e 's|#baseurl=http://mirror.centos.org|baseurl=http://vault.centos.org|g' /etc/yum.repos.d/CentOS-*; yum install -y hdf5-devel openblas-devel"

# Replace the default old HDF5 shipped on CentOS7 (1.8.12) by building a compatible HDF5 >=1.10.7.
CIBW_BEFORE_ALL_LINUX: |
set -eux
# Switch CentOS mirrors to vault (needed on some runners)
sed -i -e 's/mirrorlist/#mirrorlist/g' -e 's|#baseurl=http://mirror.centos.org|baseurl=http://vault.centos.org|g' /etc/yum.repos.d/CentOS-*
# Install build deps
yum install -y epel-release wget tar gcc gcc-c++ make perl zlib-devel
# Remove older HDF5 packages if present (CentOS7 default is 1.8.12)
yum remove -y hdf5 hdf5-devel || true
# Download and build HDF5 1.10.8 (compatible with h5py)
HDF5_VER=1.10.8
wget -q https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.8/src/hdf5-1.10.8.tar.gz
tar -xzf hdf5-1.10.8.tar.gz
cd hdf5-1.10.8
./configure --prefix=/usr/local --enable-shared
make -j"$(nproc)"
make -j"$(nproc)" install
cd ..
rm -rf hdf5-1.10.8 hdf5-1.10.8.tar.gz
# Ensure the new library path is visible
ldconfig

CIBW_ENVIRONMENT_MACOS: >
GMP_DIR=${{ matrix.plat.homebrew }}
MACOSX_DEPLOYMENT_TARGET=${{ matrix.plat.target }}
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3 changes: 2 additions & 1 deletion python/green_igen/df.py
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Expand Up @@ -1121,7 +1121,8 @@ def fuse_auxcell(mydf, auxcell):

aux_loc = auxcell.ao_loc_nr()
naux = aux_loc[-1]
modchg_offset = -numpy.ones((chgcell.natm,8), dtype=int)
lmax = auxcell._bas[:, gto.ANG_OF].max()
modchg_offset = -numpy.ones((chgcell.natm, lmax + 1), dtype=int)
smooth_loc = chgcell.ao_loc_nr()
for i in range(chgcell.nbas):
ia = chgcell.bas_atom(i)
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