Comments (6)
marcindulak
commented on August 22, 2024
1
I'm closing the issue, since the build using two patches #950 (comment) suceeded (the build link is in bugzilla).
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edoapra
commented on August 22, 2024
Fixes for the Py_SetProgramName issue have already been committed and tested on ubuntu.
c6851de
bc18d20
I am not quite sure about the origin of the Fedora failure.
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edoapra
commented on August 22, 2024
I am trying to understand this issue.
Are you asking for a new hotfix release (e.g. 7.2.3) with the existing python fixes from the master and hotfix/release-7-2-0 branches?
The patch for the 7.2.0 branch is already have available as https://github.com/nwchemgit/nwchem/commit/997856ea3e784f2e1c25a094005421ca0e064347.patch
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edoapra
commented on August 22, 2024
This updated Dockerfile shows the use of the two necessary patches
FROM python:3.13.0a3
RUN set -x \
&& apt-get update \
&& apt-get install -y git gcc python3-dev libglobalarrays-dev curl bzip2 patch
RUN set -x \
&& curl -LJO https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2 \
&& tar xjf nwchem*bz2 \
&& rm nw*bz2
RUN set -x \
&& apt-get update
RUN set -x \
&& cd nwchem* \
&& curl https://github.com/nwchemgit/nwchem/commit/997856ea3e784f2e1c25a094005421ca0e064347.patch | patch -p1 \
&& curl https://github.com/nwchemgit/nwchem/commit/bc18d20d90ba1fd6efc894558bef2fdacaac28a8.patch | patch -p1 \
&& cd src/python \
&& export CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -fstack-protector-strong -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer' \
&& gcc $(pkg-config --cflags --libs python3) $CFLAGS -Werror -c task_python.c
CMD ["/bin/bash"]
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edoapra
commented on August 22, 2024
Contrary to comment #950 (comment), a second patch is needed (present in master but not in hotfix/release-7-2-0) and a PR for it is in progress
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edoapra
commented on August 22, 2024
Pull request #951 merged into the hotfix/release-7-2-0 branch
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Related Issues (20)
- pyqa3: Segmentation fault on Python 3.12 HOT 7
- 7.2.1: a few tests fail with mpich during a fedora build HOT 11
- Run make clean without options/environment variables HOT 2
- Support build with unbundled libraries HOT 1
- Compilation 7.2.2 with gfortran or ifort HOT 3
- modelpotential input not processing bq elements
- wrong memory setup with floating point input
- x2c incompatible with cd fitting
- second derivatives modules and x2c
- Missing atoms in the .cube files HOT 4
- nwchem builds extremely slowly with gmake-4.4, and doesn't build in parallel HOT 1
- NWChem build takes 10+ hours to complete, and it ignores parallelization options HOT 17
- Error messages during build: bash: line 1: /usr/ports/science/nwchem/work/nwchem-7.2.2-release/src/tools/install/bin/ga-config: No such file or directory HOT 1
- dft-3d URL update HOT 2
- pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15 HOT 1
- Discrepancy between Energy difference in TDDFT calculations? HOT 2
- Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module HOT 4
- Compile error: /usr/bin/ld: cannot find -lga /usr/bin/ld: cannot find -larmci /usr/bin/ld: cannot find -lcomex HOT 5
- ESP charges error when using convergence fast HOT 3
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