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Merge branch 'it4i-karolina'

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This commit is contained in:
Lukas Krupcik 2025-01-27 09:43:50 +01:00
commit ad23978c4e
2 changed files with 18 additions and 4 deletions
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8
c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb
View File

@ -16,12 +16,12 @@ Density-Functional Theory) can be used."""
toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'usempi': True}
sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar.gz']
patches = ['crystal17_v1.0.2-intel-2019b.patch']
sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar']
patches = ['/apps/easybuild/easyconfigs-it4i/c/CRYSTAL/CRYSTAL17-mpibin.patch']
checksums = [
'38fec681f9f7852060e9ebca18f00289a36f049033a70ca4b2eee07e6ba72ede',
'6aa420695049f3ebcff9166501b69b8846977b67f7959c0c8e33cf0b0daa3916',
'0100bf931f0f2cae27dfde87ff63e9bba950af61ecfef31c7a864e4240b00e4e',
'986d4fc46a5e8084e732d88f4ef7c065c59ccfa0cb41e6cad612fb3492b00614',
]
prebuildopts = "cd build && "

14
c/CRYSTAL/CRYSTAL17-mpibin.patch Normal file
View File

@ -0,0 +1,14 @@
--- build/Xmakes/Linux-ifort17_XE_emt64.inc.orig 2025-01-27 09:41:25.005307038 +0100
+++ build/Xmakes/Linux-ifort17_XE_emt64.inc 2025-01-27 09:41:38.564093381 +0100
@@ -1,9 +1,9 @@
# For Linux on clutwin intel64, using Intel Fortran Compiler
MPIBIN =
-F90 = $(MPIBIN)/mpif90
+F90 = mpif90
LD = $(F90)
-PLD = $(MPIBIN)/mpif90
+PLD = mpif90
F90FLAGS = -O3 -align -cxxlib -xssse3
F90FIXED = -FI