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nwchem: add master (#48919)

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* Add possibility to build nwchem from master branch

* add oneapi@2025: patch for @7.2.3

---------

Co-authored-by: eugeneswalker <eugenesunsetwalker@gmail.com>
This commit is contained in:
Piotr Sacharuk 2025-02-07 19:56:04 +01:00 committed by GitHub
parent 8bad9fb804
commit c0bdc37226
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GPG Key ID: B5690EEEBB952194
2 changed files with 42 additions and 0 deletions
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36
var/spack/repos/builtin/packages/nwchem/oneapi2025.patch Normal file
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@ -0,0 +1,36 @@
diff -ruN spack-src/src/config/makefile.h spack-src-patched/src/config/makefile.h
--- spack-src/src/config/makefile.h 2024-08-28 02:30:22.000000000 +0000
+++ spack-src-patched/src/config/makefile.h 2025-02-07 16:03:07.315882016 +0000
@@ -2364,15 +2364,14 @@
_GOTAVX2 := $(shell cat /proc/cpuinfo | grep fma | tail -n 1 | awk ' /fma/ {print "Y"}')
_GOTAVX512F := $(shell cat /proc/cpuinfo | grep avx512f | tail -n 1 | awk ' /avx512f/ {print "Y"}')
endif
- _IFCE := $(shell ifort -V 2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
- _IFCV7 := $(shell ifort -v 2>&1|grep "Version "|head -n 1|awk ' /7./ {print "Y";exit}')
- _IFCV11 := $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
- _IFCV12 := $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
- _IFCV14 := $(shell ifort -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
- _IFCV15ORNEWER := $(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
- _IFCV17 := $(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
- _IFCV18 := $(shell ifort -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
-
+ _IFCE := $(shell $(FC) -V 2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
+ _IFCV7 := $(shell $(FC) -v 2>&1|grep "Version "|head -n 1|awk ' /7./ {print "Y";exit}')
+ _IFCV11 := $(shell $(FC) -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+ _IFCV12 := $(shell $(FC) -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+ _IFCV14 := $(shell $(FC) -logo 2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+ _IFCV15ORNEWER := $(shell $(FC) -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+ _IFCV17 := $(shell $(FC) -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+ _IFCV18 := $(shell $(FC) -logo 2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
# Intel EM64T is required
ifneq ($(_IFCE),Y)
defineFCE:
@@ -2406,7 +2405,7 @@
# CPP=fpp -P
#
ifeq ($(_IFCV15ORNEWER), Y)
- IFORTVER := $(shell ifort -v 2>&1|cut -d " " -f 3)
+ IFORTVER := $(shell $(FC) -v 2>&1|cut -d " " -f 3)
# ifeq ($(IFORTVER),2021.7.0)
# $(info )
# $(info ifort 2021.7.0 not validated)

6
var/spack/repos/builtin/packages/nwchem/package.py
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@ -13,11 +13,14 @@ class Nwchem(Package):
homepage = "https://nwchemgit.github.io"
url = "https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2"
git = "https://github.com/nwchemgit/nwchem.git"
tags = ["ecp", "ecp-apps"]
maintainers("jeffhammond")
version("master", branch="master")
version(
"7.2.3",
sha256="8cb4ec065215bc0316d8e01f67f1674a572f7d0f565c52e4a327975c04ddb6eb",
@ -69,6 +72,9 @@ class Nwchem(Package):
"elpa", default=False, description="Enable optimised diagonalisation routines from ELPA"
)
# https://github.com/nwchemgit/nwchem/pull/1034
patch("oneapi2025.patch", when="@7.2.3 %oneapi@2025:")
# This patch is for the modification of the build system (e.g. compiler flags) and
# Fortran syntax to enable the compilation with Fujitsu compilers. The modification
# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/347