diff --git a/422_PySCF/NECI-20230620-foss-2023a.eb b/422_PySCF/NECI-20230620-foss-2023a.eb index 1dcc80d..cc48f53 100644 --- a/422_PySCF/NECI-20230620-foss-2023a.eb +++ b/422_PySCF/NECI-20230620-foss-2023a.eb @@ -31,7 +31,7 @@ dependencies = [ ('HDF5', '1.14.0'), ] -# TODO disabled SegFaulting tests +# disable tests ending up with SEGFAULT preconfigopts = "sed -i '/back_spawn_excit_gen/d' '%(builddir)s/NECI_STABLE/unit_tests/CMakeLists.txt' && " # enable support for HDF5 diff --git a/422_PySCF/PySCF-2.7.0-foss-2023a.eb b/422_PySCF/PySCF-2.7.0-foss-2023a.eb index 79e1a80..72432ce 100644 --- a/422_PySCF/PySCF-2.7.0-foss-2023a.eb +++ b/422_PySCF/PySCF-2.7.0-foss-2023a.eb @@ -27,8 +27,9 @@ dependencies = [ ('PyBerny', '0.6.3'), # extra ('PyCheMPS2', '1.8.12'), # needed by dmrgscf ('Block', '1.5.3-20200525'), # needed by dmrgscf - ('NECI', '20230620'), # needed by fciqmc # TODO disabled tests? + ('NECI', '20230620'), # needed by fciqmc ('Dice', '20240702'), # needed by icmpspt + ('tblis', '20230422'), ] exts_defaultclass = 'PythonPackage' @@ -42,17 +43,17 @@ exts_default_options = { # The following list of extensions is equivalent to installing PySCF with extras: # all + dmrgscf + fciqmcscf + hci + mbd + tblis + zquatev -exts_list = [ # TODO +exts_list = [ ('dftd3', '94091d8', { 'checksums': ['a69ae44b3d02d2c06fd531373f20ee1251ef27fc932d40a7cafea6c09d8784fc'], }), ('doci', '08079a9', { 'checksums': ['f492ba45dfe50c9b459e53a946a677528af0dc2097ff77ea3767aa4f46c5d9ba'], }), - ('icmpspt', 'f26062b', { # TODO update + ('icmpspt', '50c386e', { 'patches': [('PySCF-2.1.1_icmpspt-exe-path.patch', 0)], 'checksums': [ - {'icmpspt-f26062b.tar.gz': '8f44b317da209882e0353d2731d8bc907de450af02429e962ae9b8d3f8c95a47'}, + {'icmpspt-50c386e.tar.gz': '08029863ae8740939a730fe5e104661c67d8dd0b8a8555b603fc8a0777096d48'}, {'PySCF-2.1.1_icmpspt-exe-path.patch': 'e972e377b34b964c48a99909301bf21a9c73d8eb9ecb96a889621d71471c56c9'}, ], }), @@ -66,14 +67,14 @@ exts_list = [ # TODO ('semiempirical', '470d716', { 'checksums': ['0bbe304867fd053ed647445ac84c4c76787ad23def9f72415aec297740121eef'], }), - ('shciscf', 'e8985e7', { # TODO update - 'checksums': ['a017ffcf54601ccb3e95a273eff47289905c81d7fd590f9b51e22a69e141b592'], + ('shciscf', '7edb54d', { + 'checksums': ['ae54265f6600b73a350b00274c95bb0de940ddcd6e1b47b434594e18136b1bed'], }), - ('MCfun', '0.2.2', { # TODO update + ('MCfun', '0.2.3', { 'modulename': 'mcfun', 'source_urls': ['https://github.com/Multi-collinear/%(name)s/archive/'], 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], - 'checksums': ['1cb6b36be86bcf13c15ecc9934d13dc67eb15834a7a6545e73f82f53835e278d'], + 'checksums': ['3741b49b839df0fde891d51292520ed9094fa1d3c9b5d9c042d4f26087cf6a13'], }), ('pyqmc', '0.6.0', { 'modulename': 'pyqmc', @@ -81,10 +82,10 @@ exts_list = [ # TODO 'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], 'checksums': ['6e9f612c2d0bf2198154520e01dce57cf3a6e474840c1892466de3171eaeb7db'], }), - ('dmrgscf', '4ff57bf', { # TODO update + ('dmrgscf', 'a03f7b6', { 'patches': [('PySCF-2.1.1_dmrgscf-settings.patch', 0)], 'checksums': [ - {'dmrgscf-4ff57bf.tar.gz': '0683cfc2e6676aa11da7b2eee66e96442a64a37b72f65057779718c5fdb43c5f'}, + {'dmrgscf-a03f7b6.tar.gz': 'dee40abe3d2aebab7a2d0eade4e464a6ae851b4c2b49a2cde4c3aa88f0651b04'}, {'PySCF-2.1.1_dmrgscf-settings.patch': 'a0310a2a90e96bd64d1560b2cc73a805717e129d2921e91cc5e6038b9f153677'}, ], }), @@ -103,10 +104,12 @@ exts_list = [ # TODO 'modulename': 'pyscf.hci', 'checksums': ['de247d17b80133655df5966341e5adb691b0df150cd9b0f1980cf62ec55229d5'], }), - ('tblis', '0d4dfd2', { # TODO update + ('tblis', 'c67c8af', { 'modulename': 'pyscf.tblis_einsum', + # Use our `tblis`. + 'preinstallopts': 'CMAKE_CONFIGURE_ARGS="-DVENDOR_TBLIS=off" ', 'source_urls': ['https://github.com/pyscf/pyscf-tblis/archive/'], - 'checksums': ['5e0e5840b78451085420b333cd4b5ee06fd659df06f142fa854de65b3f73fc5e'], + 'checksums': ['9a40a760e3be1d0b7f49faab5897388dcdf75094f75e06b4c344b3642a0401d6'], }), ('zquatev', '4eb41b1', { 'modulename': 'zquatev', diff --git a/422_PySCF/tblis-20230422-foss-2023a.eb b/422_PySCF/tblis-20230422-foss-2023a.eb new file mode 100644 index 0000000..a9853cd --- /dev/null +++ b/422_PySCF/tblis-20230422-foss-2023a.eb @@ -0,0 +1,26 @@ +easyblock = 'ConfigureMake' + +name = 'tblis' +version = '20230422' +local_commit = '4de1919' + +homepage = "https://github.com/devinamatthews/tblis" +description = """TBLIS is a library and framework for performing tensor + operations, especially tensor contraction, using native algorithms.""" + +toolchain = {'name': 'foss', 'version': '2023a'} + +sources = [SOURCE_TAR_GZ] +source_urls = ['https://github.com/devinamatthews/tblis/archive/'] +sources = ['%s.tar.gz' % local_commit] +checksums = ['85b72884022edd2612e3a0b3ed12aa6237d3989b581091d21f58124a7450aaeb'] + +sanity_check_paths = { + 'files': [ + 'include/tblis/tblis.h', + 'lib/libtblis.%s' % SHLIB_EXT, + ], + 'dirs': [] +} + +moduleclass = 'lib'