To compile with python support you need to make an additional change in the code though:
On debian wheezy apt-file search libpython2.7.a shows
python2.7-dev: /usr/lib/python2.7/config/libpython2.7.a
whereas on jessie it says
libpython2.7-dev: /usr/lib/python2.7/config-x86_64-linux-gnu/libpython2.7.a
This is causing issues, as alluded to here: http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1363/how_do_I_set_the_path_to_python_....html
However, it is easy to solve by editing src/config/makefile.h to read
(Note that I'm just guessing with the x86_64 part -- I don't have an i386 system to test on)2357 ifdef USE_PYTHON64 2358 CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) 2359 else 2360 CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) 2361 endif
In addition, you will need to set
before building.export PYTHONLIBTYPE=so
My full patch file (my.patch) for version 6.3 now looks like this (it fixes a few compilation issues, and makes nwchem more compatible with gabedit):
diff -rupN src.original/config/makefile.h src/config/makefile.h
--- src.original/config/makefile.h 2013-04-15 12:41:45.016853322 +1000
+++ src/config/makefile.h 2013-04-15 12:38:44.933319544 +1000
@@ -2039,7 +2039,7 @@ endif
ifeq ($(BUILDING_PYTHON),python)
# EXTRA_LIBS += -ltk -ltcl -L/usr/X11R6/lib -lX11 -ldl
- EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl
+ EXTRA_LIBS += -lnwcutil -lpthread -lutil -ldl -lssl -lz
LDOPTIONS = -Wl,--export-dynamic
endif
ifeq ($(NWCHEM_TARGET),CATAMOUNT)
diff -rupN src.original/ddscf/movecs_pr_anal.F src/ddscf/movecs_pr_anal.F
--- src.original/ddscf/movecs_pr_anal.F 2013-04-15 12:41:45.036852381 +1000
+++ src/ddscf/movecs_pr_anal.F 2013-04-15 12:23:28.100409225 +1000
@@ -195,7 +195,7 @@ c
22 format(1x,2(' Bfn. Coefficient Atom+Function ',5x))
write(LuOut,23)
23 format(1x,2(' ----- ------------ ---------------',5x))
- do klo = 0, min(n-1,9), 2
+ do klo = 0, min(n-1,199), 2
khi = min(klo+1,n-1)
write(LuOut,2) (
$ int_mb(k_list+k)+1,
diff -rupN src.original/ddscf/rohf.F src/ddscf/rohf.F
--- src.original/ddscf/rohf.F 2013-04-15 12:41:45.036852381 +1000
+++ src/ddscf/rohf.F 2013-04-15 12:23:28.100409225 +1000
@@ -153,7 +153,7 @@ c
ilo = 1
ihi = nmo
endif
- call movecs_print_anal(basis, ilo, ihi, 0.15d0, g_movecs,
+ call movecs_print_anal(basis, ilo, ihi, 0.01d0, g_movecs,
$ 'ROHF Final Molecular Orbital Analysis',
$ .true., dbl_mb(k_eval), oadapt, int_mb(k_irs),
$ .true., dbl_mb(k_occ))
diff -rupN src.original/ddscf/scf_vec_guess.F src/ddscf/scf_vec_guess.F
--- src.original/ddscf/scf_vec_guess.F 2013-04-15 12:41:45.036852381 +1000
+++ src/ddscf/scf_vec_guess.F 2013-04-15 12:23:28.100409225 +1000
@@ -511,19 +511,19 @@ c
nprint = min(nclosed+nopen+30,nmo)
if (scftype.eq.'RHF' .or. scftype.eq.'ROHF') then
call movecs_print_anal(basis, 1,
- & nprint, 0.15d0, g_movecs,
+ & nprint, 0.01d0, g_movecs,
& 'ROHF Initial Molecular Orbital Analysis',
& .true., dbl_mb(k_eval), oadapt, int_mb(k_irs),
& .true., dbl_mb(k_occ))
else
nprint = min(nalpha+20,nmo)
call movecs_print_anal(basis, max(1,nbeta-20),
- & nprint, 0.15d0, g_movecs,
+ & nprint, 0.01d0, g_movecs,
& 'UHF Initial Alpha Molecular Orbital Analysis',
& .true., dbl_mb(k_eval), oadapt, int_mb(k_irs),
& .true., dbl_mb(k_occ))
call movecs_print_anal(basis, max(1,nbeta-20),
- & nprint, 0.15d0, g_movecs(2),
+ & nprint, 0.01d0, g_movecs(2),
& 'UHF Initial Beta Molecular Orbital Analysis',
& .true., dbl_mb(k_eval+nbf), oadapt, int_mb(k_irs+nmo),
& .true., dbl_mb(k_occ+nbf))
diff -rupN src.original/ddscf/uhf.F src/ddscf/uhf.F
--- src.original/ddscf/uhf.F 2013-04-15 12:41:45.036852381 +1000
+++ src/ddscf/uhf.F 2013-04-15 12:23:28.096409414 +1000
@@ -144,11 +144,11 @@ C
enddo
ihi = max(ihi-1,1)
9611 continue
- call movecs_print_anal(basis, ilo, ihi, 0.15d0, g_movecs,
+ call movecs_print_anal(basis, ilo, ihi, 0.01d0, g_movecs,
$ 'UHF Final Alpha Molecular Orbital Analysis',
$ .true., dbl_mb(k_eval), oadapt, int_mb(k_irs),
$ .true., dbl_mb(k_occ))
- call movecs_print_anal(basis, ilo, ihi, 0.15d0, g_movecs(2),
+ call movecs_print_anal(basis, ilo, ihi, 0.01d0, g_movecs(2),
$ 'UHF Final Beta Molecular Orbital Analysis',
$ .true., dbl_mb(k_eval+nbf), oadapt, int_mb(k_irs+nmo),
$ .true., dbl_mb(k_occ+nbf))
diff -rupN src.original/mcscf/mcscf.F src/mcscf/mcscf.F
--- src.original/mcscf/mcscf.F 2013-04-15 12:41:45.000854073 +1000
+++ src/mcscf/mcscf.F 2013-04-15 12:23:23.748613695 +1000
@@ -719,7 +719,7 @@ c
if (util_print('final vectors analysis', print_default))
$ call movecs_print_anal(basis,
$ max(1,nclosed-10), min(nbf,nclosed+nact+10),
- $ 0.15d0, g_movecs, 'Analysis of MCSCF natural orbitals',
+ $ 0.01d0, g_movecs, 'Analysis of MCSCF natural orbitals',
$ .true., dbl_mb(k_evals), .true., int_mb(k_sym),
$ .true., dbl_mb(k_occ))
c
diff -rupN src.original/nwdft/scf_dft/dft_mxspin_ovlp.F src/nwdft/scf_dft/dft_mxspin_ovlp.F
--- src.original/nwdft/scf_dft/dft_mxspin_ovlp.F 2013-04-15 12:41:45.604825677 +1000
+++ src/nwdft/scf_dft/dft_mxspin_ovlp.F 2013-04-15 12:23:28.228403211 +1000
@@ -184,14 +184,14 @@ c
call ga_sync()
c
call movecs_print_anal(basis,int_mb(k_non),int_mb(k_non)
- & ,0.15d0,g_alpha,'Alpha Orbitals without Beta Partners',
+ & ,0.01d0,g_alpha,'Alpha Orbitals without Beta Partners',
& .false., 0.0 ,.false., 0 , .false., 0 )
c
if (nct.GE.2) then
do i = 2,nct
ind = int_mb(k_non+i-1)
call movecs_print_anal(basis,ind,ind
- & ,0.15d0,g_alpha,' ',
+ & ,0.01d0,g_alpha,' ',
& .false., 0.0 ,.false., 0 , .false., 0 )
enddo
endif
@@ -350,7 +350,7 @@ c endif
c endif
c 9990 format(/,18x,'THERE ARE',i3,1x,'UN-PARTNERED ALPHA ORBITALS')
c
- call movecs_print_anal(basis, 1, nalp, 0.15d0, g_ualpha,
+ call movecs_print_anal(basis, 1, nalp, 0.01d0, g_ualpha,
& 'Alpha Orb. w/o Beta Partners (after maxim. alpha/beta overlap)',
& .false., 0.0 ,.false., 0 , .false., 0 )
c
diff -rupN src.original/nwdft/scf_dft/dft_scf.F src/nwdft/scf_dft/dft_scf.F
--- src.original/nwdft/scf_dft/dft_scf.F 2013-04-15 12:41:45.608825490 +1000
+++ src/nwdft/scf_dft/dft_scf.F 2013-04-15 12:23:28.228403211 +1000
@@ -1774,7 +1774,7 @@ c
else
blob='DFT Final Beta Molecular Orbital Analysis'
endif
- call movecs_print_anal(ao_bas_han, ilo, ihi, 0.15d0,
+ call movecs_print_anal(ao_bas_han, ilo, ihi, 0.01d0,
& g_movecs(ispin),
& blob,
& .true., dbl_mb(k_eval(ispin)), oadapt,
diff -rupN src.original/nwdft/scf_dft_cg/dft_cg_solve.F src/nwdft/scf_dft_cg/dft_cg_solve.F
--- src.original/nwdft/scf_dft_cg/dft_cg_solve.F 2013-04-15 12:41:45.612825303 +1000
+++ src/nwdft/scf_dft_cg/dft_cg_solve.F 2013-04-15 12:23:28.220403588 +1000
@@ -183,7 +183,7 @@ c
blob = 'DFT Final Beta Molecular Orbital Analysis'
endif
call movecs_fix_phase(g_movecs(ispin))
- call movecs_print_anal(basis, ilo, ihi, 0.15d0,
+ call movecs_print_anal(basis, ilo, ihi, 0.01d0,
& g_movecs(ispin),blob,
& .true., dbl_mb(k_eval+(ispin-1)*nbf),
& oadapt, int_mb(k_irs+(ispin-1)*nbf),
--- src.original/config/makefile.h 2014-08-20 16:39:03.020195366 +1000
+++ src/config/makefile.h 2014-08-20 16:43:30.328351859 +1000
@@ -2355,9 +2355,9 @@ ifndef PYTHONLIBTYPE
PYTHONLIBTYPE=a
endif
ifdef USE_PYTHON64
- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
+ CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_64-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
else
- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
+ CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config-x86_i386-linux-gnu/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
endif
endif
#
My build.sh file looks like this:
export LARGE_FILES=TRUE export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=`pwd` export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all python" export PYTHONLIBTYPE=so export PYTHONVERSION=2.7 export PYTHONHOME=/usr #export BLASOPT="-L/opt/acml/acml5.3.1/gfortran64_int64/lib -lacml" export BLASOPT="-L/opt/openblas/lib -lopenblas" export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_LOC=/usr/lib/openmpi/lib export MPI_INCLUDE=/usr/lib/openmpi/include #export LIBRARY_PATH="$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/acml/acml5.3.1/gfortran64_int64/lib" export LIBRARY_PATH="$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib" export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" export ARMCI_NETWORK=SOCKETS cd $NWCHEM_TOP/src patch -p0 < my.patch make clean make nwchem_config make FC=gfortran 1> make.log 2>make.err cd $NWCHEM_TOP/contrib export FC=gfortran ./getmem.nwchem
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