From c0bdc372266c53a078f32f910abe25c05848a74c Mon Sep 17 00:00:00 2001
From: Piotr Sacharuk <107190444+PiotrSacharuk@users.noreply.github.com>
Date: Fri, 7 Feb 2025 19:56:04 +0100
Subject: [PATCH] nwchem: add master (#48919)
* Add possibility to build nwchem from master branch
* add oneapi@2025: patch for @7.2.3
---------
Co-authored-by: eugeneswalker <eugenesunsetwalker@gmail.com>
---
.../builtin/packages/nwchem/oneapi2025.patch | 36 +++++++++++++++++++
.../repos/builtin/packages/nwchem/package.py | 6 ++++
2 files changed, 42 insertions(+)
create mode 100644 var/spack/repos/builtin/packages/nwchem/oneapi2025.patch
diff --git a/var/spack/repos/builtin/packages/nwchem/oneapi2025.patch b/var/spack/repos/builtin/packages/nwchem/oneapi2025.patch
new file mode 100644
index 00000000000..2b536525630
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/oneapi2025.patch
@@ -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)
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py
index 222d6e5a740..de05736af60 100644
--- a/var/spack/repos/builtin/packages/nwchem/package.py
+++ b/var/spack/repos/builtin/packages/nwchem/package.py
@@ -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
--
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