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-rw-r--r--var/spack/repos/builtin/packages/nwchem/fj.patch147
-rw-r--r--var/spack/repos/builtin/packages/nwchem/package.py6
2 files changed, 153 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/fj.patch b/var/spack/repos/builtin/packages/nwchem/fj.patch
new file mode 100644
index 0000000000..376845b2df
--- /dev/null
+++ b/var/spack/repos/builtin/packages/nwchem/fj.patch
@@ -0,0 +1,147 @@
+diff -u -r nwchem-7.0.2/src/basis/bas_input.F nwchem-7.0.2-patched/src/basis/bas_input.F
+--- nwchem-7.0.2/src/basis/bas_input.F 2020-10-13 13:16:25.000000000 +0900
++++ nwchem-7.0.2-patched/src/basis/bas_input.F 2022-02-08 14:10:28.000000000 +0900
+@@ -1321,7 +1321,9 @@
+ endif
+ libname = compiled_name
+ does_it_exist = .false.
++#ifndef FUJITSU
+ inquire(file=libname,exist=does_it_exist)
++#endif
+ c
+ c check if it is a directory
+ c
+Only in nwchem-7.0.2-patched/src/basis: bas_input.F.orig
+diff -u -r nwchem-7.0.2/src/config/makefile.h nwchem-7.0.2-patched/src/config/makefile.h
+--- nwchem-7.0.2/src/config/makefile.h 2020-10-13 13:16:30.000000000 +0900
++++ nwchem-7.0.2-patched/src/config/makefile.h 2022-02-08 14:10:28.000000000 +0900
+@@ -1867,6 +1867,12 @@
+ else
+ FOPTIONS += -s integer64
+ endif
++ else ifeq ($(_FC),frt)
++ ifdef USE_I4FLAGS
++ FOPTIONS += -CcdLL8
++ else
++ FOPTIONS += -CcdLL8 -CcdII8
++ endif
+ else
+ ifdef USE_I4FLAGS
+ FOPTIONS += -i4
+@@ -2319,6 +2325,13 @@
+ endif
+ endif
+
++ ifeq ($(_CC),gcc)
++ COPTIONS += -O3
++ ifdef USE_OPENMP
++ COPTIONS += -Kopenmp
++ endif
++ endif
++
+ ifeq ($(_FC),gfortran)
+ ifdef USE_GPROF
+ FOPTIONS += -pg
+@@ -2353,6 +2366,29 @@
+ endif
+ endif # end of gfortran
+
++ # A64fx
++ ifeq ($(FC),frt)
++
++ FOPTIONS += -DFUJITSU
++ FOPTIONS += -fs
++
++ ifdef USE_SHARED
++ FOPTIONS+=
++ endif
++
++ DEFINES +=
++ LINK.f = $(FC) $(LDFLAGS)
++ FOPTIMIZE = -O3
++
++ ifeq ($(V),1)
++ $(info FUJITSU FOPTIMIZE = ${FOPTIMIZE})
++ endif
++
++ FDEBUG += -g -O
++ FOPTIMIZE +=
++
++ endif
++
+ ifeq ($(FC),armflang)
+
+ ifdef USE_SHARED
+Only in nwchem-7.0.2/src/config: makefile.h.orig
+diff -u -r nwchem-7.0.2/src/inp/inp.F nwchem-7.0.2-patched/src/inp/inp.F
+--- nwchem-7.0.2/src/inp/inp.F 2020-10-13 13:16:26.000000000 +0900
++++ nwchem-7.0.2-patched/src/inp/inp.F 2022-02-08 14:21:11.000000000 +0900
+@@ -15,7 +15,7 @@
+ data errmsg /' '/
+ data input_line /0/
+ data xblnk /' '/
+-#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4)
++#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) || defined(FUJITSU)
+ data xtab /' '/ ! Tab ... no backslash necessary
+ #elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4)
+ data xtab /9/ ! Tab ... g77 has trouble with escape sequence
+diff -u -r nwchem-7.0.2/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F nwchem-7.0.2-patched/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F
+--- nwchem-7.0.2/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F 2020-10-13 13:16:26.000000000 +0900
++++ nwchem-7.0.2-patched/src/nwdft/rt_tddft/rtutils/rt_tddft_spatial_potential.F 2022-02-09 11:33:37.000000000 +0900
+@@ -854,7 +854,8 @@
+ integer, intent(in) :: rtdb
+ C type(rt_params_t), intent(in) :: params
+ integer, intent(in) :: nao, nq
+- double precision, intent(out) :: pot_ao(nao,nao), ovl_ao(nao,nao)
++ double precision, intent(inout) :: pot_ao(nao,nao)
++ double precision, intent(inout) :: ovl_ao(nao,nao)
+
+ character(len=*), parameter :: pname =
+ $ "rt_tddft_spatial_potential_print: "
+diff -u -r nwchem-7.0.2/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F nwchem-7.0.2-patched/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F
+--- nwchem-7.0.2/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F 2020-10-13 13:24:47.000000000 +0900
++++ nwchem-7.0.2-patched/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.F 2022-02-09 18:51:07.000000000 +0900
+@@ -26,6 +26,7 @@
+ C For the GNU General Public License, see <http://www.gnu.org/licenses/>
+
+ subroutine nwpwxc_vdw3_dftd3(options,n,iz,xyz,lat,eout,g,g_lat)
++ use, intrinsic :: ieee_arithmetic
+ implicit none
+ character*(*) options
+ c number of atoms
+@@ -826,7 +827,7 @@
+ if (util_isnan(dum)) call
+ c nwpwxc_stoprun('internal NaN-error')
+ #else
+- if (ISNAN(dum)) call nwpwxc_stoprun('internal NaN-error')
++ if (ieee_is_nan(dum)) call nwpwxc_stoprun('internal NaN-error')
+ #endif
+ ! if (dum/=dum) call nwpwxc_stoprun('internal NaN-error')
+ if(dum.gt.1.d-8) then
+diff -u -r nwchem-7.0.2/src/selci/conf.F nwchem-7.0.2-patched/src/selci/conf.F
+--- nwchem-7.0.2/src/selci/conf.F 2020-10-13 13:16:27.000000000 +0900
++++ nwchem-7.0.2-patched/src/selci/conf.F 2022-02-09 16:09:46.000000000 +0900
+@@ -10,7 +10,6 @@
+ *
+ * $Id$
+ *
+-*include "implicit.fh"
+ #include "cconf.fh"
+ #include "mptr.fh"
+ #include "cselcifiles.fh"
+diff -u -r nwchem-7.0.2/src/tools/guess-mpidefs nwchem-7.0.2-patched/src/tools/guess-mpidefs
+--- nwchem-7.0.2/src/tools/guess-mpidefs 2020-10-13 13:16:27.000000000 +0900
++++ nwchem-7.0.2-patched/src/tools/guess-mpidefs 2022-02-08 14:21:52.000000000 +0900
+@@ -1,10 +1,10 @@
+ #!/usr/bin/env bash
+ #
+ declare -a LIST_MPIFWRAP
+-LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' )
++LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt')
+ export LIST_MPIFWRAP
+ declare -a LIST_MPICWRAP
+-LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' )
++LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc')
+ export LIST_MPICWRAP
+ function usage()
+ {
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py
index aeae2080a9..759e86f90c 100644
--- a/var/spack/repos/builtin/packages/nwchem/package.py
+++ b/var/spack/repos/builtin/packages/nwchem/package.py
@@ -27,6 +27,12 @@ class Nwchem(Package):
variant('openmp', default=False, description='Enables OpenMP support')
variant('mpipr', default=False, description='Enables ARMCI with progress rank')
+ # 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
+ # for more detail.
+ patch('fj.patch', when='@7.0.2 %fj')
+
depends_on('blas')
depends_on('lapack')
depends_on('mpi')
generated by cgit v1.2.3-70-g09d2 (git 2.46.0) at 2024-11-06 11:07:15 +0000