{chem}[foss/2023a] RDKit v2024.03.3 by pavelToman · Pull Request #20824 · easybuilders/easybuild-easyconfigs

pavelToman · 2024-06-14T13:51:41Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#328

Requires Boost.python from:

{vis}[foss/2023a] micro-sam v1.0.1, torch_em v0.7.1, affogato v0.3.3, ... #20636

boegel

lgtm

…asyconfigs into 20240614155137_new_pr_RDKit2024033

boegel

lgtm

boegel · 2024-06-19T11:49:31Z

@boegelbot please test @ generoso

boegel · 2024-06-19T12:09:43Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3107.skitty.os - Linux RHEL 8.8, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 3.6.8
See https://gist.github.com/boegel/af7a2b4ec0f21f2db259e44e989f37e8 for a full test report.

boegelbot · 2024-06-19T12:10:27Z

@boegel: Request for testing this PR well received on login1

PR test command 'EB_PR=20824 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_20824 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

exit code: 0
output:

Submitted batch job 13773

Test results coming soon (I hope)...

Details

- notification for comment with ID 2178501140 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2024-06-19T12:47:46Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
cns1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/b82a2e678206c326f723846efad92c6f for a full test report.

boegel · 2024-06-19T16:40:26Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-06-19T16:50:08Z

@boegel: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=20824 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20824 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4422

Test results coming soon (I hope)...

Details

- notification for comment with ID 2179107309 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2024-06-19T17:05:40Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/364cb1ed51f94a100b35c845ac252857 for a full test report.

pavelToman · 2024-06-20T08:37:03Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-06-20T08:40:08Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=20824 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20824 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4429

Test results coming soon (I hope)...

Details

- notification for comment with ID 2180130927 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2024-06-20T08:55:20Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/7e1dfa0d4aadc5e46043719e2df99415 for a full test report.

boegel · 2024-07-04T09:59:18Z

Details on failing test below.

@pavelToman Can you check if you can find a clue as to why this is failing, maybe there's patch available?

        Start  27: pyForceFieldConstraints
 27/221 Test  #27: pyForceFieldConstraints ................***Failed    1.04 sec
...[09:07:46] Molecule does not have explicit Hs. Consider calling AddHs()
[09:07:46]

****
Invariant Violation
bad direction in linearSearch
Violation occurred on line 240 in file /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/rdkit-Release_2024_03_3/Code/Numerics/Optimizer/BFGSOpt.h
Failed Expression: status >= 0

======================================================================
FAIL: testUFFAngleConstraints (__main__.TestCase.testUFFAngleConstraints)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/rdkit-Release_2024_03_3/Code/ForceField/Wrap/testConstraints.py", line 164, in testUFFAngleConstraints
    self.assertTrue(r == 0)
AssertionError: False is not true

----------------------------------------------------------------------
Ran 12 tests in 0.633s

FAILED (failures=1)

detailed stracktrace:

Details

----------
Stacktrace:
 0# Invar::Invariant::toString[abi:cxx11]() const in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/lib/libRDKitRDGeneral.so.1
 1# Invar::operator<<(std::ostream&, Invar::Invariant const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/lib/libRDKitRDGeneral.so.1
 2# ForceFields::ForceField::minimize(unsigned int, std::vector<RDKit::Snapshot, std::allocator<RDKit::Snapshot> >*, unsigned int, double, double) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/lib/libRDKitForceField.so.1
 3# boost::python::objects::caller_py_function_impl<boost::python::detail::caller<int (ForceFields::PyForceField::*)(int, double, double), boost::python::default_call_policies, boost::mpl::vector5<int, ForceFields::PyForceField&, int, double, double> > >::operator()(_object*, _object*) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/ForceField/rdForceField.so
 4# boost::python::objects::function::call(_object*, _object*) const in /project/def-maintainers/boegelbot/rocky9/zen3/software/Boost.Python/1.82.0-GCC-12.3.0/lib/libboost_python311-mt-x64.so.1.82.0
 5# 0x000014988C0A08C8 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Boost.Python/1.82.0-GCC-12.3.0/lib/libboost_python311-mt-x64.so.1.82.0
 6# boost::python::detail::exception_handler::operator()(boost::function0<void> const&) const in /project/def-maintainers/boegelbot/rocky9/zen3/software/Boost.Python/1.82.0-GCC-12.3.0/lib/libboost_python311-mt-x64.so.1.82.0
 7# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<RDKit::FileParseException, void (*)(RDKit::FileParseException const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(RDKit::FileParseException const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdmolfiles.so
 8# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<RDKit::BadFileException, void (*)(RDKit::BadFileException const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(RDKit::BadFileException const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdmolfiles.so
 9# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<RDKit::CIPLabeler::MaxIterationsExceeded, void (*)(RDKit::CIPLabeler::MaxIterationsExceeded const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(RDKit::CIPLabeler::MaxIterationsExceeded const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdCIPLabeler.so
10# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<RDKit::ConformerException, void (*)(RDKit::ConformerException const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(RDKit::ConformerException const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdchem.so
11# 0x0000149807DE039C in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdchem.so
12# 0x0000149807DE037C in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdchem.so
13# 0x0000149807DE035C in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdchem.so
14# 0x0000149807DE033C in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdchem.so
15# 0x0000149807DE031C in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/Chem/rdchem.so
16# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<Invar::Invariant, void (*)(Invar::Invariant const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(Invar::Invariant const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/rdBase.so
17# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<KeyErrorException, void (*)(KeyErrorException const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(KeyErrorException const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/rdBase.so
18# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<ValueErrorException, void (*)(ValueErrorException const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(ValueErrorException const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/rdBase.so
19# boost::detail::function::function_obj_invoker2<boost::_bi::bind_t<bool, boost::python::detail::translate_exception<IndexErrorException, void (*)(IndexErrorException const&)>, boost::_bi::list3<boost::arg<1>, boost::arg<2>, boost::_bi::value<void (*)(IndexErrorException const&)> > >, bool, boost::python::detail::exception_handler const&, boost::function0<void> const&>::invoke(boost::detail::function::function_buffer&, boost::python::detail::exception_handler const&, boost::function0<void> const&) in /dev/shm/boegelbot/RDKit/2024.03.3/foss-2023a/easybuild_obj/rdkit/rdBase.so
20# boost::python::handle_exception_impl(boost::function0<void>) in /project/def-maintainers/boegelbot/rocky9/zen3/software/Boost.Python/1.82.0-GCC-12.3.0/lib/libboost_python311-mt-x64.so.1.82.0
21# 0x000014988C09E272 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Boost.Python/1.82.0-GCC-12.3.0/lib/libboost_python311-mt-x64.so.1.82.0
22# _PyObject_MakeTpCall in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
23# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
24# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
25# 0x000014988CD66CE6 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
26# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
27# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
28# _PyObject_FastCallDictTstate in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
29# 0x000014988CD52362 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
30# 0x000014988CD24E3B in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
31# _PyObject_MakeTpCall in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
32# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
33# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
34# 0x000014988CD66CE6 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
35# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
36# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
37# _PyObject_FastCallDictTstate in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
38# _PyObject_Call_Prepend in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
39# 0x000014988CDF1260 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
40# _PyObject_MakeTpCall in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
41# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
42# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
43# 0x000014988CD66CE6 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
44# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
45# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
46# _PyObject_FastCallDictTstate in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
47# _PyObject_Call_Prepend in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
48# 0x000014988CDF1260 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
49# _PyObject_MakeTpCall in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
50# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
51# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
52# 0x000014988CD66CE6 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
53# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
54# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
55# _PyObject_FastCallDictTstate in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
56# _PyObject_Call_Prepend in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
57# 0x000014988CDF1260 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
58# _PyObject_MakeTpCall in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
59# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
60# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
61# _PyObject_FastCallDictTstate in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
62# 0x000014988CD52362 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
63# 0x000014988CD24E3B in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
64# _PyObject_MakeTpCall in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
65# _PyEval_EvalFrameDefault in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
66# 0x000014988CD295AA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
67# PyEval_EvalCode in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
68# 0x000014988CDCDB33 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
69# 0x000014988CDCA3BA in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
70# 0x000014988CDEE7E1 in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
71# _PyRun_SimpleFileObject in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
72# _PyRun_AnyFileObject in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
73# Py_RunMain in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
74# Py_BytesMain in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/lib/libpython3.11.so.1.0
75# 0x000014988C829590 in /lib64/libc.so.6
76# __libc_start_main in /lib64/libc.so.6
77# _start in /project/def-maintainers/boegelbot/rocky9/zen3/software/Python/3.11.3-GCCcore-12.3.0/bin/python

boegel · 2024-07-04T10:00:29Z

This seems relevant: rdkit/rdkit#5252

Maybe that fix never actually made it in a release? 🤔

branfosj · 2024-07-04T10:08:32Z

This seems relevant: rdkit/rdkit#5252

Maybe that fix never actually made it in a release? 🤔

That fix is in the code. The failure is further on in the test.

pavelToman · 2024-07-08T11:56:22Z

Open discussion: rdkit/rdkit#7588
Conclusion: we should ignore this one test failing

pavelToman · 2024-07-10T14:33:06Z

@boegelbot please test @ jsc-zen3

boegelbot · 2024-07-10T14:40:08Z

@pavelToman: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=20824 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_20824 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 4546

Test results coming soon (I hope)...

Details

- notification for comment with ID 2220681844 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

boegelbot · 2024-07-10T14:55:38Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.4, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.18
See https://gist.github.com/boegelbot/25c8bbdf9f8ae41951ae2c1bb68c8488 for a full test report.

adding easyconfigs: RDKit-2024.03.3-foss-2023a.eb

493795e

pavelToman mentioned this pull request Jun 17, 2024

OpenFF toolkit vscentrum/vsc-software-stack#328

Closed

10 tasks

boegel approved these changes Jun 18, 2024

View reviewed changes

boegel added the update label Jun 18, 2024

boegel added this to the 4.x milestone Jun 18, 2024

pavelToman mentioned this pull request Jun 19, 2024

{bio}[foss/2023a] OpenForceField-Toolkit v0.16.0 #20852

Merged

2 tasks

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

ecaa401

…asyconfigs into 20240614155137_new_pr_RDKit2024033

boegel previously approved these changes Jun 19, 2024

View reviewed changes

ignore failing testUFFAngleConstraints

bdbf7db

pavelToman dismissed boegel’s stale review via bdbf7db July 10, 2024 14:31

ignore failing testUFFAngleConstraints - comments added

71511a5

ocaisa approved these changes Jul 19, 2024

View reviewed changes

ocaisa merged commit 27002ec into easybuilders:develop Jul 19, 2024

boegel modified the milestones: 4.x, release after 4.9.2 Sep 11, 2024

Conversation

pavelToman commented Jun 14, 2024 • edited Loading Uh oh! There was an error while loading. Please reload this page.

Uh oh!

Uh oh!

boegel left a comment

Choose a reason for hiding this comment

Uh oh!

boegel left a comment

Choose a reason for hiding this comment

Uh oh!

boegel commented Jun 19, 2024

Uh oh!

boegel commented Jun 19, 2024

Uh oh!

boegelbot commented Jun 19, 2024

Uh oh!

boegelbot commented Jun 19, 2024

Uh oh!

boegel commented Jun 19, 2024

Uh oh!

boegelbot commented Jun 19, 2024

Uh oh!

boegelbot commented Jun 19, 2024

Uh oh!

pavelToman commented Jun 20, 2024

Uh oh!

boegelbot commented Jun 20, 2024

Uh oh!

boegelbot commented Jun 20, 2024

Uh oh!

boegel commented Jul 4, 2024

Uh oh!

boegel commented Jul 4, 2024

Uh oh!

branfosj commented Jul 4, 2024

Uh oh!

pavelToman commented Jul 8, 2024 • edited Loading Uh oh! There was an error while loading. Please reload this page.

Uh oh!

Uh oh!

pavelToman commented Jul 10, 2024

Uh oh!

boegelbot commented Jul 10, 2024

Uh oh!

boegelbot commented Jul 10, 2024

Uh oh!

Reviewers

Assignees

Labels

Projects

Milestone

Development

Uh oh!

5 participants

pavelToman commented Jun 14, 2024 •

edited

Loading

pavelToman commented Jul 8, 2024 •

edited

Loading