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Merge pull request #1575 from davydden/pkg/nwchem

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nwchem: add new package
This commit is contained in:
Todd Gamblin 2016-08-24 08:49:11 -07:00 committed by GitHub
commit 63859bf113
20 changed files with 8508 additions and 0 deletions
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46
var/spack/repos/builtin/packages/nwchem/Config_libs66.patch Executable file
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@ -0,0 +1,46 @@
Index: src/config/makefile.h
===================================================================
--- src/config/makefile.h (revision 27729)
+++ src/config/makefile.h (revision 27844)
@@ -2257,11 +2258,7 @@
DEFINES += -DFDIST
endif
-_TOOLS_BUILD= $(shell [ -e ${NWCHEM_TOP}/src/tools/build/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SQRT/ {print "Y"}')
-
-ifeq ($(_TOOLS_BUILD),Y)
_USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}')
-endif
ifeq ($(_USE_SCALAPACK),Y)
DEFINES += -DSCALAPACK
@@ -2286,8 +2283,8 @@
-brename:.pdgetrf_,.pdgetrf \
-brename:.pdgetrs_,.pdgetrs
endif
- CORE_LIBS += $(ELPA) $(SCALAPACK) $(PBLAS) $(BLACS)
endif
+ CORE_LIBS += $(ELPA) $(SCALAPACK)
ifdef USE_64TO32
CORE_LIBS += -l64to32
@@ -2436,18 +2433,11 @@
DEFINES += -DUSE_F90_ALLOCATABLE
endif
-ifeq ($(_TOOLS_BUILD),Y)
# lower level libs used by communication libraries
COMM_LIBS= $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-)
COMM_LIBS += $(shell grep ARMCI_NETWORK_LDFLAGS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 24-)
#comex bit
-HAVE_COMEX = $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && cat ${NWCHEM_TOP}/src/tools/build/comex/config.h| grep COMEX_NETWORK| awk ' / 1/ {print "Y"}')
-ifeq ($(HAVE_COMEX),Y)
-COMM_LIBS += $(shell grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-)
-#we often need pthread, let's add it
-COMM_LIBS += -lpthread
-endif
-endif
+COMM_LIBS += $(shell [ -e ${NWCHEM_TOP}/src/tools/build/comex/config.h ] && grep LIBS\ = ${NWCHEM_TOP}/src/tools/build/comex/Makefile|grep -v _LIBS| cut -b 8-) -lpthread
ifdef COMM_LIBS
CORE_LIBS += $(COMM_LIBS)
endif

40
var/spack/repos/builtin/packages/nwchem/Gcc6_macs_optfix.patch Normal file
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@ -0,0 +1,40 @@
Index: src/config/makefile.h
===================================================================
--- src/config/makefile.h (revision 28470)
+++ src/config/makefile.h (revision 28471)
@@ -910,6 +910,7 @@
GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true)
endif
ifeq ($(GNU_GE_4_6),true)
DEFINES += -DGCC46
@@ -921,6 +922,9 @@
FOPTIONS += -Warray-bounds
endif
+ ifeq ($(GNU_GE_6),true)
+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
+ endif
ifdef USE_OPENMP
FOPTIONS += -fopenmp
LDOPTIONS += -fopenmp
@@ -1067,6 +1071,7 @@
GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true)
ifeq ($(GNU_GE_4_6),true)
DEFINES += -DGCC46
endif
@@ -1076,6 +1081,9 @@
#gone FFLAGS_FORGA += -fno-aggressive-loop-optimizations
FOPTIONS += -Warray-bounds
endif # GNU_GE_4_8
+ ifeq ($(GNU_GE_6),true)
+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
+ endif
endif # GNUMAJOR
ifdef USE_OPENMP

21
var/spack/repos/builtin/packages/nwchem/Gcc6_optfix.patch Executable file
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@ -0,0 +1,21 @@
--- src/config/makefile.h.orig 2016-07-22 08:45:52.100229544 -0700
+++ src/config/makefile.h 2016-07-22 08:49:00.321422169 -0700
@@ -1565,6 +1565,7 @@
GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
endif
+ GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6 ] && echo true)
ifeq ($(GNU_GE_4_6),true)
DEFINES += -DGCC46
endif
@@ -1942,6 +1943,10 @@
FOPTIMIZE += -O3
FOPTIMIZE += -mfpmath=sse -ffast-math
FOPTIMIZE += -fprefetch-loop-arrays #-ftree-loop-linear
+ ifeq ($(GNU_GE_6),true)
+ FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
+ endif
+
ifeq ($(GNU_GE_4_8),true)
FOPTIMIZE += -ftree-vectorize -fopt-info-vec
endif

15
var/spack/repos/builtin/packages/nwchem/Util_getppn.patch Normal file
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@ -0,0 +1,15 @@
Index: src/util/util_getppn.c
===================================================================
--- src/util/util_getppn.c (revision 27443)
+++ src/util/util_getppn.c (working copy)
@@ -32,7 +33,9 @@
void FATR util_getppn_(Integer *ppn_out){
#if defined(__bgq__)
- *ppn_out = Kernel_ProcessCount();
+ *ppn_out = (Integer) Kernel_ProcessCount();
+ return;
+ if(0) {
#elif MPI_VERSION >= 3
int err;

21
var/spack/repos/builtin/packages/nwchem/Util_gnumakefile.patch Executable file
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@ -0,0 +1,21 @@
Index: src/util/GNUmakefile
===================================================================
--- src/util/GNUmakefile (revision 27774)
+++ src/util/GNUmakefile (revision 27782)
@@ -234,7 +234,7 @@
USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \
ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \
- util_test_cholesky.F
+ util_test_cholesky.F dfill.f ga_lkain_2cpl3_ext.F ga_it2.F
ifdef SPEECH
LIB_DEFINES += -DSPEECH
@@ -254,6 +254,7 @@
ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
DEFINES += -DNEED_LOC
LIB_DEFINES += -DNO_UTIL_TESTS
+LIB_DEFINES += -I/bgsys/drivers/ppcfloor/firmware/include -I/bgsys/drivers/ppcfloor/spi/include/kernel
endif
ifdef SLURM

26
var/spack/repos/builtin/packages/nwchem/cosmo_dftprint.patch Executable file
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@ -0,0 +1,26 @@
Index: src/nwdft/scf_dft/dft_scf.F
===================================================================
--- src/nwdft/scf_dft/dft_scf.F (revision 28116)
+++ src/nwdft/scf_dft/dft_scf.F (revision 28117)
@@ -1884,6 +1884,13 @@
if (abs(Edisp).gt.0.0d0) then
write(LuOut,224)Edisp
endif
+ if (cosmo_on.and.cosmo_phase.eq.2) then
+ if (do_cosmo_smd) then
+ write(LuOut,225) ecosmo+gcds
+ else
+ write(LuOut,225) ecosmo
+ end if
+ endif
if (do_zora) write(luout,2221) ener_scal
write(luout,2222) rho_n
write(luout,2223) dft_time
@@ -2457,6 +2464,7 @@
& ' Correlation energy =', f22.12/
& ' Nuclear repulsion energy =', f22.12/)
224 format(' Dispersion correction =', f22.12/)
+ 225 format(' COSMO energy =', f22.12/)
c
2221 format(' Scaling correction =', f22.12/)
2222 format(' Numeric. integr. density =', f22.12/)

172
var/spack/repos/builtin/packages/nwchem/cosmo_meminit.patch Executable file
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@ -0,0 +1,172 @@
Index: src/solvation/hnd_cosmo_lib.F
===================================================================
--- src/solvation/hnd_cosmo_lib.F (revision 27880)
+++ src/solvation/hnd_cosmo_lib.F (revision 27881)
@@ -92,26 +92,32 @@
c & i_init,init))
c & call errquit('hnd_cosset, malloc of init failed',911,MA_ERR)
c
- stat = .true.
- stat = stat.and.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10)
- stat = stat.and.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20)
- stat = stat.and.ma_push_get(mt_int, nat,"nspa",l_i30,i30)
- stat = stat.and.ma_push_get(mt_int, nat,"nppa",l_i40,i40)
- stat = stat.and.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50)
- stat = stat.and.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60)
- stat = stat.and.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70)
- stat = stat.and.ma_push_get(mt_log, mxface*nat,"insseg",
- & l_i80,i80)
- stat = stat.and.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",
- & l_i90,i90)
- stat = stat.and.ma_push_get(mt_int, mxface*nat,"ijkspa",
- & l_i100,i100)
- stat = stat.and.ma_push_get(mt_int, mxface*nat,"numpps",
- & l_i110,i110)
- stat = stat.and.ma_push_get(mt_dbl,3*mxapex ,"apex",
- & l_i120,i120)
- stat = stat.and.ma_push_get(mt_dbl, mxface*nat,"xyzff",
- & l_i130,i130)
+ if(.not.ma_push_get(mt_dbl,3*nat,"xyzatm",l_i10,i10))
+ c call errquit('hndcosset: not enuf mem',0,MA_ERR)
+ if(.not.ma_push_get(mt_dbl, nat,"ratm",l_i20,i20))
+ c call errquit('hndcosset: not enuf mem',1,MA_ERR)
+ if(.not.ma_push_get(mt_int, nat,"nspa",l_i30,i30))
+ c call errquit('hndcosset: not enuf mem',2,MA_ERR)
+ if(.not.ma_push_get(mt_int, nat,"nppa",l_i40,i40))
+ c call errquit('hndcosset: not enuf mem',3,MA_ERR)
+ if(.not.ma_push_get(mt_int,3*mxface,"ijkfac",l_i50,i50))
+ c call errquit('hndcosset: not enuf mem',4,MA_ERR)
+ if(.not.ma_push_get(mt_dbl,3*mxface,"xyzseg",l_i60,i60))
+ c call errquit('hndcosset: not enuf mem',5,MA_ERR)
+ if(.not.ma_push_get(mt_int, mxface,"ijkseg",l_i70,i70))
+ c call errquit('hndcosset: not enuf mem',6,MA_ERR)
+ if(.not.ma_push_get(mt_log, mxface*nat,"insseg",l_i80,i80))
+ c call errquit('hndcosset: not enuf mem',7,MA_ERR)
+ if(.not.ma_push_get(mt_dbl,3*mxface*nat,"xyzspa",l_i90,i90))
+ c call errquit('hndcosset: not enuf mem',8,MA_ERR)
+ if(.not.ma_push_get(mt_int, mxface*nat,"ijkspa",l_i100,i100))
+ c call errquit('hndcosset: not enuf mem',9,MA_ERR)
+ if(.not.ma_push_get(mt_int, mxface*nat,"numpps",l_i110,i110))
+ c call errquit('hndcosset: not enuf mem',10,MA_ERR)
+ if(.not.ma_push_get(mt_dbl,3*mxapex ,"apex",l_i120,i120))
+ c call errquit('hndcosset: not enuf mem',11,MA_ERR)
+ if(.not.ma_push_get(mt_dbl, mxface*nat,"xyzff",l_i130,i130))
+ c call errquit('hndcosset: not enuf mem',12,MA_ERR)
c i10 =init ! xyzatm(3,nat)
c i20 =i10 +3*nat ! ratm( nat)
c i30 =i20 + nat ! nspa( nat)
@@ -129,9 +135,10 @@
c
call hnd_cossrf(nat,c,radius,nat,mxface,mxapex,
1 dbl_mb(i10),dbl_mb(i20),int_mb(i30),int_mb(i40),
- 2 int_mb(i50),dbl_mb(i60),int_mb(i70),
- 3 log_mb(i80),dbl_mb(i90),int_mb(i100),int_mb(i110),
+ 2 int_mb(i50),dbl_mb(i60),int_mb(i70),log_mb(i80),
+ 3 dbl_mb(i90),int_mb(i100),int_mb(i110),
4 dbl_mb(i120),dbl_mb(i130),rtdb)
+
c
c ----- release memory block -----
c
@@ -157,7 +164,7 @@
#include "global.fh"
#include "stdio.fh"
#include "cosmoP.fh"
-c
+#include "mafdecls.fh"
integer rtdb, nat
integer mxatm
integer mxfac
@@ -261,6 +268,7 @@
c
c ----- create -solvent accessible surface- of the molecule -----
c
+
call hnd_cossas(nat,xyzatm,ratm,mxatm,
1 nspa,nppa,xyzspa,ijkspa,
2 nseg,nfac,xyzseg,ijkseg,insseg,
@@ -366,6 +374,7 @@
#include "stdio.fh"
#include "bq.fh"
#include "prop.fh"
+cnew
#include "cosmoP.fh"
c
integer rtdb !< [Input] The RTDB handle
@@ -410,7 +419,6 @@
integer numpps( mxface,mxatom)
double precision xyzff( mxface,mxatom)
double precision zero, one
- data zero /0.0d+00/
data one /1.0d+00/
integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
integer l_efclb, k_efclb, k_efciat, l_efciat
@@ -464,7 +472,7 @@
do i=1,mxface
ijkspa(i,iat)=0
numpps(i,iat)=0
- xyzff(i,iat)=zero
+ xyzff(i,iat)=0d0
enddo
enddo
c
@@ -473,7 +481,7 @@
c
do iat=1,nat
c
- if(ratm(iat).ne.zero) then
+ if(ratm(iat).ne.0d0) then
do iseg=1,nseg
ijkspa(iseg,iat)=ijkseg(iseg)
xyzff(iseg,iat)=one
@@ -515,7 +523,7 @@
enddo
endif
else if (do_cosmo_model.eq.DO_COSMO_YK) then
- if((jat.ne.iat).and.(ratm(jat).ne.zero)
+ if((jat.ne.iat).and.(ratm(jat).ne.0d0)
1 .and.(dij.lt.(ratm(iat)+rout(jat)))) then
do iseg=1,nseg
dum=dist(xyzspa(1,iseg,iat),
@@ -615,7 +623,7 @@
c
nefc = 0
do iat=1,nat
- if(ratm(iat).ne.zero) then
+ if(ratm(iat).ne.0d0) then
do iseg=1,nseg
if(.not.insseg(iseg,iat)) nefc = nefc+1
enddo
@@ -639,11 +647,11 @@
c save segment surfaces
c save segment to atom mapping
c
- srfmol=zero
- volmol=zero
+ srfmol=0d0
+ volmol=0d0
ief =0
do iat=1,nat
- if(ratm(iat).ne.zero) then
+ if(ratm(iat).ne.0d0) then
if (do_cosmo_model.eq.DO_COSMO_KS) then
ratm_real=ratm(iat)-rsolv/bohr
else if (do_cosmo_model.eq.DO_COSMO_YK) then
@@ -720,7 +728,7 @@
endif
c
do ief=1,nefc
- dbl_mb(k_efcz+ief-1)=zero
+ dbl_mb(k_efcz+ief-1)=0d0
enddo
do ief=1,nefc
byte_mb(k_efclb+(ief-1)*8)=' '
@@ -877,6 +885,8 @@
implicit double precision (a-h,o-z)
#include "global.fh"
#include "stdio.fh"
+cnew
+#include "cosmoP.fh"
c
c ----- starting from -icosahedron- -----
c

45
var/spack/repos/builtin/packages/nwchem/dplot_tolrho.patch Executable file
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@ -0,0 +1,45 @@
Index: src/dplot/dplot_input.F
===================================================================
--- src/dplot/dplot_input.F (revision 27986)
+++ src/dplot/dplot_input.F (revision 27987)
@@ -63,6 +63,7 @@
iroot = 1
ltransden = .true.
ldiffden = .false.
+ tol_rho = 1d-40
c
c try to get a scf movecs
c
@@ -263,10 +264,10 @@
goto 10
c
1998 continue
- tol_rho = 1d-15
If (.not. inp_f(tol_rho))
& Call ErrQuit('DPlot_Input: failed to read tol_rho',0,
& INPUT_ERR)
+ tol_rho=max(1d-99,tol_rho)
goto 10
c
1999 continue
Index: src/dplot/dplot_dump.F
===================================================================
--- src/dplot/dplot_dump.F (revision 27986)
+++ src/dplot/dplot_dump.F (revision 27987)
@@ -90,7 +90,7 @@
. No_Of_Spacings(3))
99498 format(6E13.5)
enddo
- else
+ else
Do i = 1, nGrid
Write(Out_Unit,'(f15.10)')values(i)
End Do
@@ -107,6 +107,7 @@
End Do
AppCh = Sum*Volume
Write(LuOut,*)
+ Write(LuOut,'(a,e30.5)')' Tol_rho = ',tol_rho
Write(LuOut,'(a,f30.5)')' Sum of elements = ',sum
Write(LuOut,'(a,f30.5)')' Integration volume = ',volume
Write(LuOut,'(a,f30.5)')' Integrated Charge = ',AppCh

13
var/spack/repos/builtin/packages/nwchem/driver_smalleig.patch Executable file
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@ -0,0 +1,13 @@
Index: src/driver/opt_drv.F
===================================================================
--- src/driver/opt_drv.F (revision 28005)
+++ src/driver/opt_drv.F (revision 28006)
@@ -1641,7 +1641,7 @@
double precision lattice(6), scaler(3) ! periodic scaling
double precision dum1,dum2,dum3
double precision smalleig
- parameter (smalleig = 1.0d-4)
+ parameter (smalleig = 1.0d-8)
logical geom_print_zmatrix
external geom_print_zmatrix
logical ophigh

24
var/spack/repos/builtin/packages/nwchem/ga_argv.patch Executable file
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@ -0,0 +1,24 @@
Index: src/tools/ga-5-4/gaf2c/gaf2c.c
===================================================================
--- src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10630)
+++ src/tools/ga-5-4/gaf2c/gaf2c.c (revision 10631)
@@ -106,6 +106,7 @@
}
*argc = iargc;
*argv = iargv;
+ iargv[iargc] = 0;
}
Index: src/tools/ga-5-4/tcgmsg/fapi.c
===================================================================
--- src/tools/ga-5-4/tcgmsg/fapi.c (revision 10630)
+++ src/tools/ga-5-4/tcgmsg/fapi.c (revision 10631)
@@ -197,6 +197,7 @@
argv[i] = strdup(arg);
}
+ argv[argc] = 0;
tcgi_pbegin(argc, argv);
free(argv);
}

25
var/spack/repos/builtin/packages/nwchem/ga_defs.patch Executable file
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@ -0,0 +1,25 @@
Index: src/util/util_mpinap.c
===================================================================
--- src/util/util_mpinap.c (revision 28079)
+++ src/util/util_mpinap.c (revision 28083)
@@ -17,7 +17,7 @@
#ifdef MPI
MPI_Comm_rank(MPI_COMM_WORLD,&myid);
#else
- myid=ga_nodeid_();
+ myid=GA_Nodeid();
#endif
sleeptime=(myid+1)/((long) *factor);
#ifdef DEBUG
Index: src/util/util_getppn.c
===================================================================
--- src/util/util_getppn.c (revision 28079)
+++ src/util/util_getppn.c (revision 28083)
@@ -8,6 +8,7 @@
#include <unistd.h>
#include <mpi.h>
#include "ga.h"
+#include "ga-mpi.h"
#include "typesf2c.h"
#if defined(__bgq__)

157
var/spack/repos/builtin/packages/nwchem/package.py Normal file
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@ -0,0 +1,157 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
import sys
class Nwchem(Package):
"""High-performance computational chemistry software"""
homepage = "http://www.nwchem-sw.org"
url = "http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz"
version('6.6', 'c581001c004ea5e5dfacb783385825e3',
url='http://www.nwchem-sw.org/images/Nwchem-6.6.revision27746-src.2015-10-20.tar.gz')
depends_on('blas')
depends_on('lapack')
depends_on('mpi')
depends_on('scalapack')
depends_on('python@2.7:2.8', type=nolink)
# patches for 6.6-27746:
# TODO: add support for achived patches, i.e.
# http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz
patch('Config_libs66.patch', when='@6.6', level=0)
patch('Gcc6_optfix.patch', when='@6.6', level=0)
patch('Util_gnumakefile.patch', when='@6.6', level=0)
patch('cosmo_dftprint.patch', when='@6.6', level=0)
patch('cosmo_meminit.patch', when='@6.6', level=0)
patch('dplot_tolrho.patch', when='@6.6', level=0)
patch('driver_smalleig.patch', when='@6.6', level=0)
patch('ga_argv.patch', when='@6.6', level=0)
patch('ga_defs.patch', when='@6.6', level=0)
patch('raman_displ.patch', when='@6.6', level=0)
patch('sym_abelian.patch', when='@6.6', level=0)
patch('tddft_mxvec20.patch', when='@6.6', level=0)
patch('tools_lib64.patch', when='@6.6', level=0)
patch('txs_gcc6.patch', when='@6.6', level=0)
patch('Util_getppn.patch', when='@6.6', level=0)
patch('xccvs98.patch', when='@6.6', level=0)
patch('zgesdv.patch', when='@6.6', level=0)
patch('Gcc6_macs_optfix.patch', when='@6.6', level=0)
def install(self, spec, prefix):
# see http://www.nwchem-sw.org/index.php/Compiling_NWChem
args = []
args.extend([
'NWCHEM_TOP=%s' % self.stage.source_path,
'USE_MPI=y',
'MPI_LOC=%s' % spec['mpi'].prefix,
'USE_PYTHONCONFIG=y',
'PYTHONVERSION=%s' % spec['python'].version.up_to(2),
'PYTHONHOME=%s' % spec['python'].prefix,
'BLASOPT=%s %s' % (
to_link_flags(spec['lapack'].lapack_shared_lib),
to_link_flags(spec['blas'].blas_shared_lib)),
'BLAS_LIB=%s' % to_link_flags(spec['blas'].blas_shared_lib),
'LAPACK_LIB=%s' % to_link_flags(spec['lapack'].lapack_shared_lib),
'USE_SCALAPACK=y',
'SCALAPACK=%s' % spec['scalapack'].fc_link,
'NWCHEM_MODULES=all python',
'NWCHEM_LONG_PATHS=Y' # by default NWCHEM_TOP is 64 char max
])
# TODO: query if blas/lapack/scalapack uses 64bit Ints
# A flag to distinguish between 32bit and 64bit integers in linear
# algebra (Blas, Lapack, Scalapack)
use32bitLinAlg = True
if use32bitLinAlg:
args.extend([
'USE_64TO32=y',
'BLAS_SIZE=4',
'LAPACK_SIZE=4',
'SCALAPACK_SIZE=4'
])
else:
args.extend([
'BLAS_SIZE=8',
'LAPACK_SIZE=8'
'SCALAPACK_SIZE=8'
])
if sys.platform == 'darwin':
target = 'MACX64'
args.extend([
'CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS'
])
else:
target = 'LINUX64'
args.extend(['NWCHEM_TARGET=%s' % target])
with working_dir('src'):
make('nwchem_config', *args)
if use32bitLinAlg:
make('64_to_32', *args)
make(*args)
# need to install by hand. Follow Ubuntu:
# http://packages.ubuntu.com/trusty/all/nwchem-data/filelist
# http://packages.ubuntu.com/trusty/amd64/nwchem/filelist
share_path = join_path(prefix, 'share', 'nwchem')
mkdirp(prefix.bin)
install_tree('data', share_path)
install_tree(join_path('basis', 'libraries'),
join_path(share_path, 'libraries'))
install_tree(join_path('nwpw', 'libraryps'),
join_path(share_path, 'libraryps'))
b_path = join_path(self.stage.source_path, 'bin',
target, 'nwchem')
chmod = which('chmod')
chmod('+x', b_path)
install(b_path, prefix.bin)
# Finally, make user's life easier by creating a .nwchemrc file
# to point to the required data files.
nwchemrc = """\
nwchem_basis_library {data}/libraries/
nwchem_nwpw_library {data}/libraryps/
ffield amber
amber_1 {data}/amber_s/
amber_2 {data}/amber_q/
amber_3 {data}/amber_x/
amber_4 {data}/amber_u/
spce {data}/solvents/spce.rst
charmm_s {data}/charmm_s/
charmm_x {data}/charmm_x/
""".format(data=share_path)
with open(".nwchemrc", 'w') as f:
f.write(nwchemrc)
install(".nwchemrc", share_path)

311
var/spack/repos/builtin/packages/nwchem/raman_displ.patch Executable file
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@ -0,0 +1,311 @@
Index: src/property/raman_input.F
===================================================================
--- src/property/raman_input.F (revision 28032)
+++ src/property/raman_input.F (revision 28033)
@@ -47,6 +47,7 @@
c
c set some defaults
c
+ field=' '
plot = 'normal' ! normal or resonance
line = 'lorentzian' ! lorentzian (l) or gaussian (g) lineshape
width = 20.0D+00 ! full-width at half maximum (FWHM) in 1/cm
@@ -54,7 +55,6 @@
hyperraman = .false. ! flag to calculate hyperaman terms
vroa = .false. ! flag to calculate vibrational raman spec
rmmodes = 0
- first = 7
last = 10000
low = 0.0D+00
high = 100000.0D+00
@@ -132,9 +132,9 @@
else if(inp_compare(.false.,'first',test)) then
if(.not. inp_i(first))
$ call errquit(pname//'missing value for first',911, INPUT_ERR)
- if (.not. rtdb_put(rtdb,'raman:first',mt_int,1,first))
- $ call errquit(pname//'rtdb put failed',0, RTDB_ERR)
-c --- determine first normal mode to use ---
+c --- not setting default here, it will be set later after
+c frequency calculation has been done so we know if we have
+c a linear molecule or not
else if(inp_compare(.false.,'last',test)) then
if(.not. inp_i(last)) ! FA-06-16-12 bug-fixed (BEF: first AFT: last)
$ call errquit(pname//'missing value for last',911, INPUT_ERR)
Index: src/property/task_raman.F
===================================================================
--- src/property/task_raman.F (revision 28032)
+++ src/property/task_raman.F (revision 28033)
@@ -59,6 +59,7 @@
integer j,pos,first0 ! FA-06-15-12
logical preraman ! FA-06-18-12
+ logical linear
character*32 pname
@@ -107,6 +108,12 @@
$ call errquit(pname//'rtdb_put freq_done',911, RTDB_ERR)
endif
c
+c --------Figure out if molecule is linear------------
+
+c if vib module doesn't list molecule as linear, assume it is not
+ if (.not. rtdb_get(rtdb,'vib:linear',mt_log,1,linear))
+ $ linear=.false.
+c
c --------Create/load reference geometry to get the number of atoms------------
if (.not.geom_create(geom,'geometry')) call errquit
@@ -116,7 +123,11 @@
if (.not. geom_ncent(geom,nat))
& call errquit(pname//'geom_ncent failed?',3, GEOM_ERR)
nc = nat*3
- rmmodes = nc-6
+ if (linear) then
+ rmmodes = nc-5
+ else
+ rmmodes = nc-6
+ end if
c if (ga_nodeid().eq.0) then
c write(*,1) nat,nc,rmmodes
@@ -146,8 +157,13 @@
$ low = 0.0D+00 ! lowest wavenumber normal mode to use
if (.not. rtdb_get(rtdb,'raman:high',mt_dbl,1,high))
$ high = 100000.0D+00 ! Highest wavenumber normal mode to use
- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
- $ first = 7 ! first normal mode to use
+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
+ if (linear) then
+ first = 6 ! first normal mode to use
+ else
+ first = 7 ! first normal mode to use
+ end if
+ end if
if (.not. rtdb_get(rtdb,'raman:last',mt_int,1,last))
$ last = 10000 ! last normal mode to use
if (.not. rtdb_get(rtdb,'raman:hyperraman',mt_log,1,hyperraman))
@@ -156,7 +172,11 @@
$ vroa = .false. ! # flag to calculate vibrational
if (.not. rtdb_get(rtdb,'raman:preraman',mt_log,1,preraman))
$ preraman = .false. ! # flag to do task_freq() and leave
- first0=7 ! constant
+ if (linear) then
+ first0=6 ! constant
+ else
+ first0=7 ! constant
+ end if
c ======== FA-debug =============== START
c if (ga_nodeid().eq.0) then
c write(*,2) plot,line,width,step_size,steps
@@ -172,8 +192,13 @@
rmmodes = nc
c
c --- in case we want overide the defaults for modes to include ---
- if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first))
- $ first = 7 ! srtep size for displacement along modes
+ if (.not. rtdb_get(rtdb,'raman:first',mt_int,1,first)) then
+ if (linear) then
+ first = 6 ! srtep size for displacement along modes
+ else
+ first = 7 ! srtep size for displacement along modes
+ end if
+ end if
endif
c
c ----------alocate space for freq and normal modes----------------------------
@@ -294,7 +319,7 @@
c ------------enough setup really do the calculation------------------------
if (.not.preraman) then
call task_raman_doit(rtdb,geom,nc,nat,
- & first0, ! = 7 constant
+ & first0, ! = 6 or 7
& first,last,rmmodes,
& steps,nfreq,plot,line,width,
& step_size,
@@ -336,7 +361,7 @@
c
c == perform raman calculation ==
subroutine task_raman_doit(rtdb,geom,nc,nat,
- & first0, ! = 7 constant
+ & first0, ! = 6 or 7
& first,last,rmmodes,
& steps,nfreq,
& plot,line,width,
@@ -495,7 +520,7 @@
& lbl_raman, ! in: raman label
& begin, ! in:
& last, ! in:
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -519,7 +544,7 @@
& lbl_raman, ! in: raman label
& mode_ini, ! in:
& mode_end, ! in:
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -541,7 +566,7 @@
& lbl_raman, ! in: raman label
& begin, ! in: starting mode
& last, ! in: ending mode
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -596,7 +621,7 @@
& rmmodes, ! in: total nr. modes
& rminfo, ! in: stores raman info
& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -757,7 +782,8 @@
& step_size,
& rminfo,
& eigenvecs,
- & mass)
+ & mass,
+ & first0)
c ======== FA: Writing to file rminfo ========= START
c if (ga_nodeid().eq.0)
c & write(*,*) 'BEF raman_write() ...'
@@ -783,7 +809,7 @@
& lbl_raman, ! in: raman label
& begin, ! in: starting mode
& last, ! in: ending mode
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -890,7 +916,7 @@
& rmmodes, ! in: total nr. modes
& rminfo, ! in: stores raman info
& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -915,7 +941,7 @@
& lbl_raman, ! in: raman label
& mode_ini, ! in:
& mode_end, ! in:
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -1036,7 +1062,7 @@
& rmmodes, ! in: total nr. modes
& rminfo, ! in: stores raman info
& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -1058,7 +1084,7 @@
& lbl_raman, ! in: raman label
& begin, ! in:
& last, ! in:
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
@@ -1139,7 +1165,7 @@
& rmmodes, ! in: total nr. modes
& rminfo, ! in: stores raman info
& nc,nat, ! in: (nc,nat)=(nr coord,nr atoms)
- & first0, ! in: = 7 constant
+ & first0, ! in: = 6 or 7
& eigenvecs, ! in: hessian data (modes)
& eigenvals, ! in: hessian data (frequencies)
& mass, ! in: mass(i) i=1,nat
Index: src/property/raman.F
===================================================================
--- src/property/raman.F (revision 28032)
+++ src/property/raman.F (revision 28033)
@@ -29,8 +29,8 @@
integer rtdb ! [input] rtdb handle
integer natom ! [input] number of atoms
integer nat3 ! [input] 3*number of atoms
- integer first ! first mode to consider in aoresponse (default =7 ramana =1 hyperraman)
- integer tmpmode ! set to fill rminfo from 1 ( not 7 for raman calc)
+ integer first ! first mode to consider in aoresponse (default =6 or 7 raman =1 hyperraman)
+ integer tmpmode ! set to fill rminfo from 1 ( not 6 or 7 for raman calc)
integer rmmodes ! # of raman active modes
double precision rminfo(rmmodes,4) ! data for raman spec
@@ -41,6 +41,10 @@
double precision ncoords(3,natom) ! [scratch] coords after step
double precision steps(3,natom) ! [scratch] step generated by vector and scaled
c
+ double precision length_of_step, scale
+ double precision ddot
+ external ddot
+c
parameter (bohr2ang=0.52917724924D+00) ! CONVERSION OF BOHR to ANGSTROMS
c -------------determine sign of the step---------------------------------
if (iii.eq.1) then
@@ -57,13 +61,16 @@
c & i4,',',i4,',',i4,',',i4,',',f15.8,')')
c ======= FA-check rminfo(x,1) ======== END
c --------------------------------------------------------------------
- ivec = 1
- do iatom = 1,natom
- do ixyz = 1,3
- steps(ixyz,iatom)=sign*step_size*eigenvecs(ivec,imode)
- ivec = ivec + 1
- enddo ! ixyz
- enddo ! iatom
+ ivec = 1
+ do iatom = 1,natom
+ do ixyz = 1,3
+ steps(ixyz,iatom)=eigenvecs(ivec,imode)
+ ivec = ivec + 1
+ enddo ! ixyz
+ enddo ! iatom
+ length_of_step = sqrt(ddot(nat3,steps,1,steps,1))
+ scale = sign*step_size/length_of_step
+ call dscal(nat3,scale,steps,1)
call daxpy(nat3,1.0d00,steps,1,ncoords,1) ! mult coords
if (.not. geom_cart_coords_set(geom,ncoords))
@@ -85,7 +92,8 @@
& step_size,! in : step of finite differencing
& rminfo, ! in : Raman data
& eigenvecs,! in : normal modes eigenvectors (nat3,nat3)
- & mass) ! in : mass
+ & mass, ! in : mass
+ & first0) ! in : first nonzero mode (6 or 7)
c
c Authors: Jonathan Mullin, Northwestern University (ver 1: Jan. 2011)
c Fredy W. Aquino, Northwestern University (ver 2: Oct. 2012)
@@ -108,6 +116,7 @@
integer imode ! mode #
integer natom ! [input] number of atoms
integer nat3 ! [input] 3*number of atoms
+ integer first0 ! [input] first nonzero mode (6 or 7)
c
double precision rminfo(rmmodes,4) ! raman data
double precision step_size,stepsize ! [input] step of finite differencing
@@ -134,7 +143,7 @@
call dfill(3*natom,0.0D+00,tmode,1) !
c zero
stepsize = zero
- m = imode - 6
+ m = imode - first0 + 1
j=1
i=1
ar2 = zero ! alpha real

18
var/spack/repos/builtin/packages/nwchem/sym_abelian.patch Executable file
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@ -0,0 +1,18 @@
Index: src/symmetry/sym_abelian.F
===================================================================
--- src/symmetry/sym_abelian.F (revision 27901)
+++ src/symmetry/sym_abelian.F (revision 27902)
@@ -10,9 +10,11 @@
c
character*8 group
integer nab, ind
- parameter (nab = 8)
+ parameter (nab = 18)
character*4 ab(nab)
- data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h'/
+ data ab/ 'C1','Cs','Ci','C2','D2','C2v','C2h','D2h',
+ C 'C3','C4','C5','C6','C7','C8',
+ C 'C3h','C4h','C5h','C6h'/
c
call sym_group_name(geom, group)
c

6858
var/spack/repos/builtin/packages/nwchem/tddft_mxvec20.patch Executable file
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File diff suppressed because it is too large Load diff

14
var/spack/repos/builtin/packages/nwchem/tools_lib64.patch Executable file
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@ -0,0 +1,14 @@
Index: src/config/makefile.h
===================================================================
--- src/config/makefile.h (revision 27828)
+++ src/config/makefile.h (revision 27829)
@@ -99,7 +99,8 @@
ifdef OLD_GA
LIBPATH = -L$(SRCDIR)/tools/lib/$(TARGET)
else
- LIBPATH = -L$(SRCDIR)/tools/install/lib
+ TOOLSLIB = $(shell grep libdir\ = $(NWCHEM_TOP)/src/tools/build/Makefile |grep -v pkgl|cut -b 25-)
+ LIBPATH = -L$(SRCDIR)/tools/install/$(TOOLSLIB)
endif
#

551
var/spack/repos/builtin/packages/nwchem/txs_gcc6.patch Executable file
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@ -0,0 +1,551 @@
Index: src/NWints/texas/assemblx.f
===================================================================
--- src/NWints/texas/assemblx.f (revision 28366)
+++ src/NWints/texas/assemblx.f (working copy)
@@ -133,7 +133,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -258,7 +260,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
@@ -346,7 +350,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
@@ -428,7 +434,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -626,7 +634,9 @@
character*11 scftype
character*8 where
common /runtype/ scftype,where
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
common/obarai/
@@ -913,7 +923,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
C
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -972,7 +984,9 @@
implicit real*8 (a-h,o-z)
logical firstc
c
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -1045,7 +1059,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -1131,7 +1147,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -1217,7 +1235,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
C
dimension indx(*)
dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6)
@@ -1385,7 +1405,9 @@
character*11 scftype
character*8 where
common /runtype/ scftype,where
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
common/obarai/
@@ -1659,7 +1681,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension bfij1(nbls,lt3,lt4)
@@ -1707,7 +1731,9 @@
* bfij3,lt3,lt4, factij, indx, ij3b,kl3b)
implicit real*8 (a-h,o-z)
logical firstc
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension bfij3(nbls,lt3,lt4)
@@ -1762,7 +1788,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension bf2l1(nbls,lt3,lt4)
@@ -1829,7 +1857,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension bf3l(nbls,lt5,lt6)
@@ -1895,7 +1925,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2), bf3l(nbls,lt5,lt6)
cccc dimension facti(*), factkl(*)
@@ -2018,7 +2050,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
@@ -2110,7 +2144,9 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension aax(nbls1),bbx(nbls1),ccx(nbls1)
@@ -2196,7 +2232,9 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
Index: src/NWints/texas/derivat.f
===================================================================
--- src/NWints/texas/derivat.f (revision 28366)
+++ src/NWints/texas/derivat.f (working copy)
@@ -16,7 +16,9 @@
c
implicit real*8 (a-h,o-z)
c
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter (lpar1=34)
+ common /logic4/ nfu(lpar1)
common /big/ bl(1)
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
@@ -289,9 +291,15 @@
* nqij,nqkl, deriv, xab,xcd, xyab,xycd)
implicit real*8 (a-h,o-z)
c
- common /logic4/ nfu(1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
dimension buf2(nbls,lnijr,lnklr,ngcd)
dimension deriv(6,nbls,lnij,lnkl,ngcd)
@@ -374,7 +382,9 @@
c
implicit real*8 (a-h,o-z)
c
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
common/obarai/
@@ -705,10 +715,15 @@
c second-der. That's why dimension for buf2(ndim,*,*,*,*) has ndim=4
c for first- and ndim=10 for second-derivatives.
c
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
cccc dimension buf2(4,nbls,lnijr,lnklr,ngcd) OR buf2(10,etc.)
c2002 dimension buf2(ndim,nbls,lnijr,lnklr,ngcd)
@@ -862,7 +877,9 @@
c
implicit real*8 (a-h,o-z)
c
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter(lpar1=34)
+ common /logic4/ nfu(lpar1)
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
common/obarai/
@@ -1131,10 +1148,15 @@
* nqij,nqkl,der2,xab)
implicit real*8 (a-h,o-z)
c
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
@@ -1386,10 +1408,15 @@
* nqij,nqkl,
* nder_aa,der2)
implicit real*8 (a-h,o-z)
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
dimension der2(45,nbls,lnij,lnkl,ngcd)
@@ -1462,10 +1489,15 @@
* nqij,nqkl,
* nder_cc,der2)
implicit real*8 (a-h,o-z)
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
@@ -1533,10 +1565,15 @@
* nqij,nqkl,
* nder_bb,der2,xab)
implicit real*8 (a-h,o-z)
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
@@ -1592,10 +1629,15 @@
* nqij,nqkl,
* nder_ab,der2,xab)
implicit real*8 (a-h,o-z)
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
@@ -1668,10 +1710,15 @@
* nqij,nqkl,
* nder_ac,der2)
implicit real*8 (a-h,o-z)
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
@@ -1742,10 +1789,15 @@
* nqij,nqkl,
* nder_bc,der2,xab)
implicit real*8 (a-h,o-z)
- common /logic4/ nfu(1)
- common /logic9/ nia(3,1)
- common /logic10/ nmxyz(3,1)
- common /logic11/ npxyz(3,1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
c2002 dimension buf2(10,nbls,lnijr,lnklr,ngcd)
dimension buf2(nbls,lnijr,lnklr,ngcd,10)
Index: src/NWints/texas/gencon.f
===================================================================
--- src/NWints/texas/gencon.f (revision 28366)
+++ src/NWints/texas/gencon.f (working copy)
@@ -388,7 +388,15 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax,
* nqi,nqj,nqk,nql,nsij,nskl,
* nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension buf2(nbls,lt1,lt2,ngcd)
@@ -466,7 +474,15 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
c
- common /logic4/ nfu(1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
@@ -579,7 +595,15 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,mmax,
* nqi,nqj,nqk,nql,nsij,nskl,
* nqij,nqij1,nsij1,nqkl,nqkl1,nskl1,ijbeg,klbeg
- common /logic4/ nfu(1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
dimension indx(*)
dimension xt1(nbls1,lt1,lt2)
dimension gcoef(nbls,ngcd)
Index: src/NWints/texas/shells.f
===================================================================
--- src/NWints/texas/shells.f (revision 28366)
+++ src/NWints/texas/shells.f (working copy)
@@ -5,7 +5,12 @@
common /contr/ ngci,ngcj,ngck,ngcl,lci,lcj,lck,lcl,lcij,lckl
common /lengt/ ilen,jlen,klen,llen, ilen1,jlen1,klen1,llen1
common /gcont/ ngci1,ngcj1,ngck1,ngcl1,ngcd
- common /logic2/ len(1)
+ integer lpar1,lpar4,lpar5
+ parameter(lpar1=34,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
dimension inx(12,*)
c
c This subroutine sets up TYPE and LENGTH of shells and
@@ -93,10 +98,12 @@
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
C
- common /logic1/ ndege(1)
- common /logic2/ len(1)
- common /logic3/ lensm(1)
- common /logic4/ nfu(1)
+ integer lpar1,lpar4,lpar5
+ parameter(lpar1=34,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
c
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
@@ -237,7 +244,15 @@
* lni,lnj,lnk,lnl,lnij,lnkl,lnijkl,MMAX,
* NQI,NQJ,NQK,NQL,NSIJ,NSKL,
* NQIJ,NQIJ1,NSIJ1,NQKL,NQKL1,NSKL1,ijbeg,klbeg
- common /logic3/ lensm(1)
+ integer lpar1,lpar2,lpar3,lpar4,lpar5
+ parameter(lpar1=34,lpar2=6545,lpar3=4060,lpar4=10,lpar5=33)
+ common /logic1/ ndege(lpar4)
+ common /logic2/ len(lpar4)
+ common /logic3/ lensm(lpar5)
+ common /logic4/ nfu(lpar1)
+ common /logic9/ nia(3,lpar2)
+ common /logic10/ nmxyz(3,lpar2)
+ common /logic11/ npxyz(3,lpar3)
c
C************************************************************
c
Index: src/NWints/texas/zeroint.f
===================================================================
--- src/NWints/texas/zeroint.f (revision 28366)
+++ src/NWints/texas/zeroint.f (working copy)
@@ -12,7 +12,9 @@
character*11 scftype
character*8 where
common /runtype/ scftype,where
- common /logic4/ nfu(1)
+ integer lpar1
+ parameter (lpar1=34)
+ common /logic4/ nfu(lpar1)
COMMON/SHELL/LSHELLT,LSHELIJ,LSHELKL,LHELP,LCAS2(4),LCAS3(4)
common /lcases/ lcase
common/obarai/

54
var/spack/repos/builtin/packages/nwchem/xccvs98.patch Executable file
View file

@ -0,0 +1,54 @@
Index: src/nwdft/xc/xc_cvs98.F
===================================================================
--- src/nwdft/xc/xc_cvs98.F (revision 27970)
+++ src/nwdft/xc/xc_cvs98.F (revision 27971)
@@ -160,12 +160,10 @@
GAA = ( delrho(n,1,1)*delrho(n,1,1) +
& delrho(n,2,1)*delrho(n,2,1) +
& delrho(n,3,1)*delrho(n,3,1))/4.0d0
- if(sqrt(gaa).lt.dtol) goto 20
c In the bc95css subroutine, we use 2*TA as the tau, so we do not divide
c the tau by 2 here
TA = tau(n,1)
- if(ta.lt.dtol) goto 20
Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA,
& ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy)
@@ -213,7 +211,6 @@
c In the bc95css subroutine, we use 2*TA as the tau
c
TA = tau(n,1)*2.0d0
- if(ta.lt.dtol) goto 25
Call vs98ss(tol_rho,PA,GAA,TA,FA,FPA,FGA,FTA,EUA,ZA,
& ChiA,EUPA,ChiAP,ChiAG,ZAP,ZAT,ijzy)
@@ -235,7 +232,6 @@
c
25 continue
PB = rho(n,3)
- if(PB.le.DTol) go to 30
GBB = delrho(n,1,2)*delrho(n,1,2) +
& delrho(n,2,2)*delrho(n,2,2) +
& delrho(n,3,2)*delrho(n,3,2)
@@ -242,7 +238,6 @@
TB = tau(n,2)*2.0d0
- if(tb.lt.dtol) goto 30
Call vs98ss(tol_rho,PB,GBB,TB,FB,FPB,FGB,FTB,EUB,ZB,
& ChiB,EUPB,ChiBP,ChiBG,ZBP,ZBT,ijzy)
Ec = Ec + FB*qwght(n)
@@ -378,10 +373,9 @@
else
call errquit("vs98ss: illegal value of ijzy",ijzy,UERR)
endif
-couch
-c DTol =1.0d-7
+
dtol=tol_rho
- If(PX.le.DTol) then
+ If(PX.le.DTol.or.gx.le.dtol.or.tx.le.dtol) then
EUEG = Zero
Chi = Zero
EUEGP = Zero

55
var/spack/repos/builtin/packages/nwchem/zgesdv.patch Executable file
View file

@ -0,0 +1,55 @@
Index: src/64to32blas/xgesvd.F
===================================================================
--- src/64to32blas/xgesvd.F (revision 0)
+++ src/64to32blas/xgesvd.F (revision 28050)
@@ -0,0 +1,25 @@
+ SUBROUTINE XGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU,
+ $ VT, LDVT, WORK, LWORK, RWORK, INFO )
+* $Id: ygesvd.F 19697 2010-10-29 16:57:34Z d3y133 $
+ implicit none
+#include "y64.fh"
+ CHARACTER JOBU, JOBVT
+ INTEGER INFO, LDA, LDU, LDVT, LWORK, M, N
+ DOUBLE PRECISION A( LDA, * ), S( * ), U( LDU, * ),
+ $ VT( LDVT, * ), WORK( * ), RWORK(*)
+c
+ INTGR4 INFO4, LDA4, LDU4, LDVT4, LWORK4, M4, N4
+c
+ lda4=lda
+ ldu4=ldu
+ ldvt4=ldvt
+ m4=m
+ n4=n
+ lwork4=lwork
+c
+ call ZGESVD( JOBU, JOBVT, M4, N4, A, LDA4, S, U, LDU4,
+ $ VT, LDVT4, WORK, LWORK4, RWORK, INFO4 )
+ info=info4
+
+ RETURN
+ END
Index: src/64to32blas/GNUmakefile
===================================================================
--- src/64to32blas/GNUmakefile (revision 28049)
+++ src/64to32blas/GNUmakefile (revision 28050)
@@ -10,7 +10,7 @@
ypotri.o ypotrf.o ysygv.o ygeev.o ygeevx.o \
ifily.o\
xscal.o xaxpy.o xgemm.o xheev.o xcopy.o xdotc.o \
- ixamax.o
+ ixamax.o xgesvd.o
ifeq ($(BLAS_SIZE),8)
LIB_DEFINES += -DUSE_INTEGER8
Index: src/config/data.64_to_32
===================================================================
--- src/config/data.64_to_32 (revision 28049)
+++ src/config/data.64_to_32 (revision 28050)
@@ -50,6 +50,7 @@
zdotc xdotc
zdscal xsscal
zgemm xgemm
+zgesvd xgesvd
zgemv xgemv
zgerc xgerc
zhemm xhemm

42
var/spack/repos/builtin/packages/py-cclib/package.py Normal file
View file

@ -0,0 +1,42 @@
##############################################################################
# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
# Produced at the Lawrence Livermore National Laboratory.
#
# This file is part of Spack.
# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
# LLNL-CODE-647188
#
# For details, see https://github.com/llnl/spack
# Please also see the LICENSE file for our notice and the LGPL.
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License (as
# published by the Free Software Foundation) version 2.1, February 1999.
#
# This program is distributed in the hope that it will be useful, but
# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
# conditions of the GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
##############################################################################
from spack import *
class PyCclib(Package):
"""Open source library for parsing and interpreting the results of
computational chemistry packages"""
homepage = "https://cclib.github.io/"
url = "https://github.com/cclib/cclib/releases/download/v1.5/cclib-1.5.tar.gz"
version('1.5', 'c06940101c4796bce82036b13fecb73c')
extends('python')
depends_on('py-numpy@1.5:', type=nolink)
def install(self, spec, prefix):
setup_py('install', '--prefix={0}'.format(prefix))