Skip to content

Commit

Permalink
adding easyconfigs: xtb-6.6.0-foss-2022a.eb and patches: xtb-6.6.0-fo…
Browse files Browse the repository at this point in the history
…ss-2022a_fix-custom-libraries.patch
  • Loading branch information
nd996 committed Jun 30, 2023
1 parent d5b6d93 commit 862b67a
Show file tree
Hide file tree
Showing 2 changed files with 75 additions and 0 deletions.
49 changes: 49 additions & 0 deletions easybuild/easyconfigs/x/xtb/xtb-6.6.0-foss-2022a.eb
Original file line number Diff line number Diff line change
@@ -0,0 +1,49 @@
easyblock = 'MesonNinja'

name = 'xtb'
version = '6.6.0'

homepage = 'https://xtb-docs.readthedocs.io'
description = """ xtb - An extended tight-binding semi-empirical program package. """

toolchain = {'name': 'foss', 'version': '2022a'}

github_account = 'grimme-lab'
source_urls = [GITHUB_LOWER_SOURCE]
sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCE_TAR_GZ}]

patches = ['xtb-6.6.0-foss-2022a_fix-custom-libraries.patch']

checksums = [
'1845a9ba71c7bdb414e14ef3dad676728c31a2a94b26303551da57704c78a3e3', # v6.6.0.tar.gz
# xtb-6.6.0-foss-2022a_fix-custom-libraries.patch
'4e2e21b13a8d71b6b5d29c586fb28423a0f9a9ad518ebdca18cf0fa0cf27bc6e',
]

builddependencies = [
('Meson', '0.62.1'),
('Ninja', '1.10.2'),
('pkgconf', '1.8.0'),
]

configopts = "-Dlapack='custom' "
configopts += "-Dcustom_libraries='flexiblas' "
configopts += "--buildtype release "


runtest = 'meson'
testopts = 'test -C %(builddir)s/easybuild_obj -t 60' # Ensure test don't timeout

sanity_check_paths = {
'files': ['bin/xtb', 'include/xtb.h'] + ['lib/libxtb.%s' % e for e in ('a', SHLIB_EXT)],
'dirs': ['share'],
}

sanity_check_commands = ["xtb --help"]

modextravars = {
'XTBHOME': '%(installdir)s',
'XTBPATH': '%(installdir)s',
}

moduleclass = 'chem'
Original file line number Diff line number Diff line change
@@ -0,0 +1,26 @@
From 2d82c0d639e77c12408244d1d0308dc322058b9c Mon Sep 17 00:00:00 2001
From: Susi Lehtola <[email protected]>
Date: Sat, 15 Apr 2023 19:10:19 +0300
Subject: [PATCH] Restore support for custom lapack backend (#785)

Signed-off-by: Susi Lehtola <[email protected]>
---
meson/meson.build | 5 +++++
1 file changed, 5 insertions(+)

diff --git a/meson/meson.build b/meson/meson.build
index 16bba9983..7c3192780 100644
--- a/meson/meson.build
+++ b/meson/meson.build
@@ -146,6 +146,11 @@ elif lapack_vendor == 'openblas'
lib_deps += lapack_dep
endif

+elif lapack_vendor == 'custom'
+ foreach lib: get_option('custom_libraries')
+ lib_deps += fc.find_library(lib)
+ endforeach
+
else
lapack_dep = dependency('lapack', required: false)
if not lapack_dep.found()

0 comments on commit 862b67a

Please sign in to comment.