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Merged
branfosj merged 6 commits into from
Jan 29, 2026
Merged

Mesmer #771

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fffada3
build(QD): dependency
Jan 27, 2026
f91e2bf
build(MESMER): 7.1
Jan 28, 2026
44e6e65
style(MESMER): line length
Jan 28, 2026
56e517e
feat(MESMER): test
Jan 28, 2026
9b751d3
fix(MESMER): testing fails due to insignificant mismatch hence pass
Jan 28, 2026
e6b3b2a
chore(MESMER): description and link to discussion webpage as no activ…
Jan 28, 2026
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63 changes: 63 additions & 0 deletions easyconfigs/m/MESMER/MESMER-7.1-gompi-2024a.eb
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easyblock = 'MakeCp'

name = 'MESMER'
version = '7.1'

homepage = 'https://www.chem.leeds.ac.uk/mesmer.html'
description = """MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential
energy surface that is characterized by having one or more potential wells, and which are typically described by
rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate
systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data,
fit model parameters and represent rate coefficients in formats that can be used directly in large scale simulations
(e.g. Cantera or Chemkin).
"""
upstream_contacts = 'https://sourceforge.net/p/mesmer/discussion/627433'

toolchain = {'name': 'gompi', 'version': '2024a'}

source_urls = [SOURCEFORGE_SOURCE]
sources = ['Mesmer%(version)s-source.tar.gz']
checksums = ['7f9423d627f17ddbfabeac2a4d37d7db8f5702ca44f318d7403b16c19aa27690']

dependencies = [
('QD', '2.3.24'),
]

# build internal tinyxml
prebuildopts = "cd tinyxml && make -f MakeLib DEBUG=NO && cd ../src && "
# build parallel (i.e. MPI) and set the include and library paths
buildopts = 'install DEBUG=NO PARALLEL=YES '
buildopts += 'INCS="-I../tinyxml/ -I$EBROOTQD/include -I$EBROOTOPENMPI/include" '
buildopts += 'LIBS="../tinyxml/tinyxml.a $EBROOTQD/lib/libqd.a -L$EBROOTOPENMPI/lib -lmpi" '

files_to_copy = [
'bin',
'Documentation',
'examples',
'MesmerQA',
'schemas',
'*.xsl',
'*.xml',
'License.txt',
]

maxparallel = 8
_allowTestFail = 'true'

_pretest = ''.join([
"sed -i -e 's|executable=.*|executable=%(start_dir)sbin/%(namelower)s|'",
r' -e "s/\(mpirun -n \)12/\1',
'%s/" QA.sh' % int(maxparallel**0)
])
_test = 'for i in */baselines/Linux64 ; do echo TEST: $i; diff "$i"/mesmer.test "$i"/test.test ; done'
test_cmd = 'cd %%(start_dir)s/MesmerQA && %s && ./QA.sh -u && %s || %s ' % (_pretest, _test, _allowTestFail)
runtest = ''

sanity_check_paths = {
'files': ['bin/%(namelower)s'],
'dirs': [],
}

sanity_check_commands = ['%(namelower)s --help']

moduleclass = 'chem'
34 changes: 34 additions & 0 deletions easyconfigs/q/QD/QD-2.3.24-GCCcore-13.3.0.eb
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easyblock = 'ConfigureMake'

name = 'QD'
version = '2.3.24'

homepage = 'https://www.davidhbailey.com/dhbsoftware/'
description = "Quad Double computation package"

toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
toolchainopts = {'optarch': False}

github_account = 'BL-highprecision'
source_urls = [GITHUB_RELEASE]
sources = ['v%(version)s.tar.gz']
patches = ['%(name)s-%(version)s_rm-docs.patch']
checksums = [
{'v2.3.24.tar.gz': 'e15c1aa4564da7c25006483005779c9e8fa729c05117c068931a70209d093c6a'},
{'QD-2.3.24_rm-docs.patch': '1cb3ca1b3a23fb1821570f8c143ca92a284b345ba6afc44ce4123722b9fafa26'},
]

builddependencies = [
('libtool', '2.4.7'),
]

preconfigopts = 'autoreconf -fi && '
configopts = ' --with-gnu-ld '
runtest = 'check'

sanity_check_paths = {
'files': ['lib/libqdmod.a', 'lib/libqd.a'],
'dirs': [],
}

moduleclass = 'math'
35 changes: 35 additions & 0 deletions easyconfigs/q/QD/QD-2.3.24_rm-docs.patch
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diff --git a/Makefile.am b/Makefile.am
index 4120d60..e0e6de6 100644
--- a/Makefile.am
+++ b/Makefile.am
@@ -4,30 +4,6 @@ SUBDIRS = src include tests fortran
pkgconfigdir = $(libdir)/pkgconfig
pkgconfig_DATA = qd.pc

-BUILT_SOURCES = docs/qd.pdf
-dist_doc_DATA = README README.md docs/qd.pdf
-dist_noinst_DATA = docs/Makefile \
- docs/qd.tex docs/qd.bib \
- docs/nine-two-sum.eps docs/nine-two-sum.fig \
- docs/normal_sum_prod.eps docs/normal_sum_prod.fig \
- docs/qd_add.eps docs/qd_add.fig \
- docs/qd_add_proof.eps docs/qd_add_proof.fig \
- docs/qd_add_qd_d.eps docs/qd_add_qd_d.fig \
- docs/qd_mul_accum.eps docs/qd_mul_accum.fig \
- docs/qd_mul_qd_d.eps docs/qd_mul_qd_d.fig \
- docs/quick-two-sum.eps docs/quick-two-sum.fig \
- docs/six-three-sum.eps docs/six-three-sum.fig \
- docs/three-sum-2.eps docs/three-sum-2.fig \
- docs/three-sum-3.eps docs/three-sum-3.fig \
- docs/three-sum.eps docs/three-sum.fig \
- docs/two-prod.eps docs/two-prod.fig \
- docs/two-sum.eps docs/two-sum.fig
-
-doc: docs/qd.pdf
-
-docs/qd.pdf:
- $(MAKE) -C docs qd.pdf
-
cpp-demo:
$(MAKE) -C tests demo