{chem}[foss/2023a] pyWannier90 v2024-01-28

[PetrKralCZ]

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#424
Needs:

• {chem}[foss/2023a] PySCF v2.7.0, NECI v20230620, tblis v20230422 #21616

[github-actions]

Updated software pyWannier90-2024-01-28-foss-2023a.eb

Diff against pyWannier90-2021-12-07-gomkl-2021a.eb

easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-gomkl-2021a.eb

diff --git a/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-gomkl-2021a.eb b/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2024-01-28-foss-2023a.eb
index 3a1d4b39c4..8919129269 100644
--- a/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-gomkl-2021a.eb
+++ b/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2024-01-28-foss-2023a.eb
@@ -1,13 +1,13 @@
 easyblock = 'MakeCp'
 
 name = 'pyWannier90'
-local_commit = '8354e91'
-version = '2021-12-07'
+local_commit = 'c3f65d7'
+version = '2024-01-28'
 
 homepage = 'https://github.com/hungpham2017/pyWannier90'
 description = "A Wannier90 Python interface for VASP and PySCF"
 
-toolchain = {'name': 'gomkl', 'version': '2021a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 
 local_wannier90_version = '3.1.0'
 
@@ -24,28 +24,29 @@ sources = [
     },
 ]
 checksums = [
-    {'pyWannier90-2021-12-07.tar.gz': '27233891fe39e0f45914dfa756b28319ebd4c3b5ec2124f4c9d1d3816fc0887e'},
+    {'pyWannier90-2024-01-28.tar.gz': '9828dcdde92b9627cfe888b5be530040c1c51c97f5a3c930d82ef24d862610e3'},
     {'Wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'},
 ]
 
 builddependencies = [
-    ('pybind11', '2.6.2'),
+    ('pybind11', '2.11.1'),
 ]
 
 dependencies = [
-    ('Python', '3.9.5'),
-    ('SciPy-bundle', '2021.05'),
-    ('PySCF', '1.7.6'),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('PySCF', '2.7.0'),
 ]
 
 local_wannier90_make = 'make -j %(parallel)s F90="$F90" FCOPTS="$FFLAGS -fPIC" LDOPTS="$FFLAGS" '
 local_wannier90_make += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK"'
 
-prebuildopts = "cd %%(builddir)s/wannier90-%s && touch make.inc && " % local_wannier90_version
+prebuildopts = "sed -i 's/ -undefined dynamic_lookup//g' src/Makefile && "
+prebuildopts += "cd %%(builddir)s/wannier90-%s && touch make.inc && " % local_wannier90_version
 prebuildopts += "cp %(builddir)s/pyWannier90-*/src/wannier_lib.F90 src/wannier_lib.F90 && "
 prebuildopts += local_wannier90_make + " && "
 prebuildopts += local_wannier90_make + " lib && "
-prebuildopts += "cd %(builddir)s/pyWannier90-*/src && pwd && "
+prebuildopts += "cd %(builddir)s/pyWannier90-*/src && "
 
 buildopts = 'CPP="$CXX" LIBS="-L%%(builddir)s/wannier90-%s $LIBLAPACK -lwannier" ' % local_wannier90_version
 # with Intel compilers, use libwannier90_intel as make target

Diff against pyWannier90-2021-12-07-foss-2021a.eb

easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-foss-2021a.eb

diff --git a/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-foss-2021a.eb b/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2024-01-28-foss-2023a.eb
index f4d75a875c..8919129269 100644
--- a/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2021-12-07-foss-2021a.eb
+++ b/easybuild/easyconfigs/p/pyWannier90/pyWannier90-2024-01-28-foss-2023a.eb
@@ -1,13 +1,13 @@
 easyblock = 'MakeCp'
 
 name = 'pyWannier90'
-local_commit = '8354e91'
-version = '2021-12-07'
+local_commit = 'c3f65d7'
+version = '2024-01-28'
 
 homepage = 'https://github.com/hungpham2017/pyWannier90'
 description = "A Wannier90 Python interface for VASP and PySCF"
 
-toolchain = {'name': 'foss', 'version': '2021a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 
 local_wannier90_version = '3.1.0'
 
@@ -24,28 +24,29 @@ sources = [
     },
 ]
 checksums = [
-    {'pyWannier90-2021-12-07.tar.gz': '27233891fe39e0f45914dfa756b28319ebd4c3b5ec2124f4c9d1d3816fc0887e'},
+    {'pyWannier90-2024-01-28.tar.gz': '9828dcdde92b9627cfe888b5be530040c1c51c97f5a3c930d82ef24d862610e3'},
     {'Wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'},
 ]
 
 builddependencies = [
-    ('pybind11', '2.6.2'),
+    ('pybind11', '2.11.1'),
 ]
 
 dependencies = [
-    ('Python', '3.9.5'),
-    ('SciPy-bundle', '2021.05'),
-    ('PySCF', '1.7.6'),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('PySCF', '2.7.0'),
 ]
 
 local_wannier90_make = 'make -j %(parallel)s F90="$F90" FCOPTS="$FFLAGS -fPIC" LDOPTS="$FFLAGS" '
 local_wannier90_make += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK"'
 
-prebuildopts = "cd %%(builddir)s/wannier90-%s && touch make.inc && " % local_wannier90_version
+prebuildopts = "sed -i 's/ -undefined dynamic_lookup//g' src/Makefile && "
+prebuildopts += "cd %%(builddir)s/wannier90-%s && touch make.inc && " % local_wannier90_version
 prebuildopts += "cp %(builddir)s/pyWannier90-*/src/wannier_lib.F90 src/wannier_lib.F90 && "
 prebuildopts += local_wannier90_make + " && "
 prebuildopts += local_wannier90_make + " lib && "
-prebuildopts += "cd %(builddir)s/pyWannier90-*/src && pwd && "
+prebuildopts += "cd %(builddir)s/pyWannier90-*/src && "
 
 buildopts = 'CPP="$CXX" LIBS="-L%%(builddir)s/wannier90-%s $LIBLAPACK -lwannier" ' % local_wannier90_version
 # with Intel compilers, use libwannier90_intel as make target

[boegel]

@boegelbot please test @ generoso

[boegelbot]

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

PR test command 'EB_PR=21831 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21831 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 14772

Test results coming soon (I hope)...

- notification for comment with ID 2505582481 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]

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/664332f4d27e8f68af30530f09b93519 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3164.skitty.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz (skylake_avx512), Python 3.9.18
See https://gist.github.com/boegel/fd5f48d017fe1a12baed3bbd7d5a591d for a full test report.

[boegel]

lgtm

[boegel]

Going in, thanks @PetrKralCZ!