comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 14:15:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Merge pull request #965 from edoapra/make44

Browse source 
updates
This commit is contained in:
NWChem: Open Source High-Performance Computational Chemistry 2024-04-15 14:43:40 -07:00 • committed by GitHub
commit 183bcecba7
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
4 changed files with 15 additions and 10 deletions
Download patch file Download diff file Expand all files Collapse all files

7
src/cons/cons_utils.F
View file

@ -529,6 +529,7 @@ c
double precision s52,s63,s1263,s5263
integer k
double precision phi0
double precision acos_in
character*30 pname
c
pname = "cons_dihed"
@ -544,8 +545,10 @@ c
call cons_ddot(r52,r52,s52)
call cons_ddot(r63,r63,s63)
call cons_ddot(r52,r63,s5263)
phi0 = acos(s5263/sqrt(s52*s63))
acos_in=s5263/sqrt(s52*s63)
c keeps acos value between -1 and 1
acos_in=sign(min(1d0,abs(acos_in)),acos_in)
phi0 = acos(acos_in)
call cons_ddot(r12,r63,s1263)

2
src/tools/GNUmakefile
View file

@ -761,6 +761,7 @@ $(STAMP_DIR):
clean:
@test -e $(BUILDDIR)/Makefile && { cd $(BUILDDIR) && $(MAKE) clean; } || echo "Not configured"
rm -f ../mpi_include.txt ../ga*txt
realclean:
@rm -rf $(BUILDDIR) $(INSTALLDIR) *amp
@ -770,6 +771,7 @@ cleanlibga:
cd ob && ar -x ../build/.libs/libga.a && rm -f ../build/.libs/libga.a && ar crv ../build/.libs/libga.a *.o && mkdir -p ../install/lib && cp ../build/.libs/libga.a ../install/lib
cd ..
rm -rf ob
rm -f ../mpi_include.txt ../ga*txt
#

6
src/util/errquit.F
View file

@ -82,7 +82,7 @@ c
#endif
c
if (errcode .eq. RTDB_ERR) then
write(LuOut,*) 'An error occured in the Runtime Database'
write(LuOut,*) 'An error occurred in the Runtime Database'
endif
c
if (errcode .eq. BASIS_ERR) then
@ -119,11 +119,11 @@ c
#endif
c
if (errcode .eq. INT_ERR) then
write(LuOut,*) 'An error occured while computing integrals'
write(LuOut,*) 'An error occurred while computing integrals'
endif
c
if (errcode .eq. DISK_ERR) then
write(LuOut,*) 'An error occured while trying to read or ',
write(LuOut,*) 'An error occurred while trying to read or ',
& 'write to disk space'
endif
c

10
travis/build_env.sh
View file

@ -142,10 +142,10 @@ if [[ "$os" == "Linux" ]]; then
export TERM=dumb
rm -f l_Base*sh l_HP*sh
tries=0 ; until [ "$tries" -ge 10 ] ; do \
dir_base="992857b9-624c-45de-9701-f6445d845359"
dir_hpc="0722521a-34b5-4c41-af3f-d5d14e88248d"
base="l_BaseKit_p_2023.2.0.49397"
hpc="l_HPCKit_p_2023.2.0.49440"
dir_base="fdc7a2bc-b7a8-47eb-8876-de6201297144"
dir_hpc="7f096850-dc7b-4c35-90b5-36c12abd9eaa"
base="l_BaseKit_p_2024.1.0.596"
hpc="l_HPCKit_p_2024.1.0.560"
wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
&& wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
&& break ;\
@ -191,7 +191,7 @@ if [[ "$os" == "Linux" ]]; then
rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl*
rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_*
rm -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_*
intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler"
if [[ "$MPI_IMPL" == "intel" ]]; then
intel_components+=":intel.oneapi.lin.mpi.devel"
fi