From 7183d127f5fa6bd985f9a350caf5614cfb823ad4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jakub=20Krop=C3=A1=C4=8Dek?= Date: Tue, 19 Apr 2022 08:54:01 +0200 Subject: [PATCH] Delete PySCF-2.0.1-intel-2020b.eb.broken --- p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken | 49 ----------------------- 1 file changed, 49 deletions(-) delete mode 100644 p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken diff --git a/p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken b/p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken deleted file mode 100644 index 0ec15406..00000000 --- a/p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken +++ /dev/null @@ -1,49 +0,0 @@ -# has a problem with iimpi, doesn't work -# IT4Innovations -# JK 2022 - -easyblock = 'CMakeMakeCp' - -name = 'PySCF' -version = '2.0.1' - -homepage = 'http://www.pyscf.org' -description = "PySCF is an open-source collection of electronic structure modules powered by Python." - -toolchain = {'name': 'intel', 'version': '2020b'} - -source_urls = ['https://github.com/pyscf/pyscf/archive/'] -sources = ['v%(version)s.tar.gz'] -checksums = ['6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf'] - -builddependencies = [('CMake', '3.20.1')] - -dependencies = [ - ('Python', '3.8.6'), - ('SciPy-bundle', '2020.11'), # for numpy, scipy - ('h5py', '3.1.0'), - ('libcint', '4.4.0'), - ('libxc', '4.3.4'), - ('XCFun', '2.1.1'), -] - -start_dir = 'pyscf/lib' - -separate_build_dir = True - -configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF" - -prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && " - -files_to_copy = ['pyscf'] - -sanity_check_paths = { - 'files': ['pyscf/__init__.py'], - 'dirs': ['pyscf/data', 'pyscf/lib'], -} - -sanity_check_commands = ["python -c 'import pyscf'"] - -modextrapaths = {'PYTHONPATH': ''} - -moduleclass = 'chem'