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Merge pull request #897 from edoapra/hotfix/release-7-2-0

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updates  from  master
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NWChem: Open Source High-Performance Computational Chemistry 2023-10-26 10:12:19 -07:00 • committed by GitHub
commit 49dea3cf38
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50 changed files with 161 additions and 133 deletions
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39
.github/workflows/check_64_to_32.yml vendored Normal file
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@ -0,0 +1,39 @@
name: check_64_to_32
on:
push:
paths-ignore:
- .gitlab-ci.yml
pull_request:
release:
schedule:
- cron: '0 0 * * SUN'
repository_dispatch:
types: [backend_automation]
workflow_dispatch:
jobs:
check:
if: |
github.event_name == 'schedule' ||
(!contains(github.event.head_commit.message, 'ci skip'))
runs-on: ubuntu-latest
steps:
- name: Checkout code
uses: actions/checkout@v4
with:
show-progress:
fetch-depth: 1
- name: pkg cleanup
run: |
ls -lrt
ls -lrt travis || true
./travis/pkg_cleanup.sh
shell: bash
- name: check
run: |
./travis/check_64_to_32.sh

2
src/cckohn/GNUmakefile
View file

@ -7,7 +7,7 @@ OBJ = cckohn.o cckohn_input.o cknew.o obftrans.o hbftrans.o \
bforthog.o fforth1.o fforth2.o denom.o top.o
OBJ_OPTIMIZE =
USES_BLAS =
USES_BLAS = cknew.F
SUBDIRS = bessel

2
src/cckohn/bessel/GNUmakefile
View file

@ -9,7 +9,7 @@ OBJ_OPTIMIZE =
LIBRARY = libcckohn.a
USES_BLAS =
USES_BLAS = ubesplg.F
include ../../config/makefile.h
include ../../config/makelib.h

5
src/ccsd/GNUmakefile
View file

@ -88,6 +88,11 @@ endif
ccsd_mktau_ga.F \
ccden_2pdmb.F \
aoccsd2.F \
ccsd_fsig1.F \
ccsd_fsig2.F \
ccsd_trpdrv_bgp2.F \
ccsd_trpdrv_offload.F \
ccsd_trpdrv_openacc.F \
moints_trp.F
ifeq ($(TARGET),BGP)

2
src/chelp/grid/GNUmakefile
View file

@ -6,6 +6,8 @@
chelp_atom_rad.o\
chelp_grid_data.o
USES_BLAS = chelp_grid.F chelp_grid_data.F
LIBRARY=libchelp.a
HEADERS=

4
src/config/makefile.h
View file

@ -2119,12 +2119,11 @@ ifneq ($(TARGET),LINUX)
FOPTIMIZE = -O2
ifeq ($(_CPU),aarch64)
ifeq ($(_CPU),$(findstring $(_CPU),aarch64 mips64 loongarch64 riscv64 alpha ia64 hppa))
DONTHAVEM64OPT=Y
endif
ifeq ($(_CPU),mips64)
DONTHAVEM64OPT=Y
COPTIONS = -mabi=64
FOPTIONS = -mabi=64
FFLAGS_FORGA = -mabi=64
@ -2132,7 +2131,6 @@ ifneq ($(TARGET),LINUX)
endif
ifeq ($(_CPU),riscv64)
DONTHAVEM64OPT=Y
COPTIONS = -march=rv64gc -mabi=lp64d
FOPTIONS = -march=rv64gc -mabi=lp64d
FFLAGS_FORGA = -march=rv64gc -mabi=lp64d

1
src/cons/GNUmakefile
View file

@ -3,6 +3,7 @@
OBJ = cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o
USES_BLAS = cons_data.F

2
src/ddscf/GNUmakefile
View file

@ -70,7 +70,7 @@
USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \
movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \
rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \
fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F
fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F
HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh

2
src/ddscf/fast/GNUmakefile
View file

@ -19,7 +19,7 @@ ifdef TESTING
OBJ_OPTIMIZE =
endif
USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F
USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F
LIB_TARGETS = solver testcheby testcarttrans testfmm

2
src/develop/GNUmakefile
View file

@ -11,7 +11,7 @@
LIBRARY = libtest.a
USES_BLAS = raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F
USES_BLAS = raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F jantest.F kgdtest.F uccsdtest.F
include ../config/makefile.h
include ../config/makelib.h

2
src/dimqm/GNUmakefile
View file

@ -30,7 +30,7 @@
LIB_INCLUDES = -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo
USES_BLAS = qmr_real.F dimqm_main.F
USES_BLAS = qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F
HEADERS = dimqm.fh dimqm_constants.fh

83
src/fft/pfft1.0/pfft/dcopy.F
View file

@ -1,83 +0,0 @@
*
* $Id$
*
*======================================================================
*
* DISCLAIMER
*
* This material was prepared as an account of work sponsored by an
* agency of the United States Government. Neither the United States
* Government nor the United States Department of Energy, nor Battelle,
* nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR
* ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY,
* COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
* SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT
* INFRINGE PRIVATELY OWNED RIGHTS.
*
* ACKNOWLEDGMENT
*
* This software and its documentation were produced with Government
* support under Contract Number DE-AC06-76RLO-1830 awarded by the United
* States Department of Energy. The Government retains a paid-up
* non-exclusive, irrevocable worldwide license to reproduce, prepare
* derivative works, perform publicly and display publicly by or for the
* Government, including the right to distribute to other Government
* contractors.
*
*======================================================================
*
* -- PFFT routine (version 1.0) --
* Pacific Northwest Laboratory
* April 5, 1995
*
*======================================================================
subroutine dcopy(n,dx,incx,dy,incy)
c
c copies a vector, x, to a vector, y.
c uses unrolled loops for increments equal to one.
c jack dongarra, linpack, 3/11/78.
c modified 12/3/93, array(1) declarations changed to array(*)
c
double precision dx(*),dy(*)
integer i,incx,incy,ix,iy,m,mp1,n
c
if(n.le.0)return
if(incx.eq.1.and.incy.eq.1)go to 20
c
c code for unequal increments or equal increments
c not equal to 1
c
ix = 1
iy = 1
if(incx.lt.0)ix = (-n+1)*incx + 1
if(incy.lt.0)iy = (-n+1)*incy + 1
do 10 i = 1,n
dy(iy) = dx(ix)
ix = ix + incx
iy = iy + incy
10 continue
return
c
c code for both increments equal to 1
c
c
c clean-up loop
c
20 m = mod(n,7)
if( m .eq. 0 ) go to 40
do 30 i = 1,m
dy(i) = dx(i)
30 continue
if( n .lt. 7 ) return
40 mp1 = m + 1
do 50 i = mp1,n,7
dy(i) = dx(i)
dy(i + 1) = dx(i + 1)
dy(i + 2) = dx(i + 2)
dy(i + 3) = dx(i + 3)
dy(i + 4) = dx(i + 4)
dy(i + 5) = dx(i + 5)
dy(i + 6) = dx(i + 6)
50 continue
return
end

2
src/geninterface/GNUmakefile
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@ -6,6 +6,8 @@
OBJ = geninterface.o NWChemWrap.o
USES_BLAS = geninterface.F
HEADERS = geninterface.fh
include ../config/makefile.h

6
src/mm/GNUmakefile
View file

@ -1,11 +1,11 @@
# $Id: GNUmakefile 25498 2014-04-18 02:44:47Z d3y133 $
LIBRARY = libmm.a
OBJ = mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o \
mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o
USES_BLAS = mm_input.F
USES_BLAS = mm_input.F mm_bond.F mm_bond_coords.F mm_data.F mm_geom.F mm_link.F mm_vdw.F mm_vdw_coords.F
HEADERS = mm.fh mm_params.fh
include ../config/makefile.h

2
src/nwdft/libxc/GNUmakefile
View file

@ -6,7 +6,7 @@ OBJ = nwchem_libxc_read.o \
nwchem_libxc_util.o
OBJ_OPTIMIZE = nwchem_libxc_compute.o
USES_BLAS = nwchem_libxc_compute.o
USES_BLAS = nwchem_libxc_compute.F
LIBRARY = libnwdft.a

2
src/nwdft/lr_tddft/GNUmakefile
View file

@ -16,7 +16,7 @@ LIBRARY = libnwdft.a
LIB_INCLUDES = -I../include
USES_BLAS = tddft_diagon.F tddft_transfm.F tddft_analysis.F tddft_restart.F tddft_civecs_phase.F \
tddft_fock_fit.F
tddft_fock_fit.F tddft_memory.F
LIB_DEFINES = -DDEBUG_PRINT
#

3
src/nwdft/scf_dft/GNUmakefile
View file

@ -48,7 +48,8 @@
LIB_INCLUDES = -I../include -I../grid
USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F
USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F \
dft_pstat.F
HEADERS = dftps.fh dft_fdist.fh dft_conv.fh

2
src/nwdft/util/GNUmakefile
View file

@ -28,7 +28,7 @@
LIB_INCLUDES = -I../include
USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F
USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F dft_utilmap.F
include ../../config/makefile.h
include ../../config/makelib.h

2
src/nwdft/xc/GNUmakefile
View file

@ -74,7 +74,7 @@ LIB_INCLUDES = -I../include
xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F \
xc_replicated.F xc_vdw_main.F xc_vdw_util.F\
xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F \
xc_tabcd_adft.F xc_rhogen_adft.F
xc_tabcd_adft.F xc_rhogen_adft.F xc_getvxc.F xc_lb94.F
include ../../config/makefile.h
ifeq ($(_FC),ifort)

2
src/nwpw/band/lib/psi/GNUmakefile
View file

@ -29,7 +29,7 @@
LIBRARY = libband.a
USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F
USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F c_rho_symmetrizer.F
LIB_DEFINES =

2
src/nwpw/nwpwlib/ion/GNUmakefile
View file

@ -23,7 +23,7 @@
LIBRARY = libnwpwlib.a
USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F
USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F ion_scaling_atoms.F
LIB_DEFINES =

2
src/nwpw/nwpwlib/utilities/GNUmakefile
View file

@ -53,7 +53,7 @@
LIBRARY = libnwpwlib.a
USES_BLAS = auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F
USES_BLAS = auto_corr.F matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F nwpw_kbpp_ray.F paw_utilities/nwpw_compcharge2.F task_paulsmatrix.F
LIB_DEFINES =

2
src/nwpw/pspw/charge/GNUmakefile
View file

@ -9,7 +9,7 @@
LIBRARY = libpspw.a
USES_BLAS = pspw_charge.F pspw_efield.F
USES_BLAS = pspw_charge.F pspw_efield.F pspw_cosmo.F
LIB_DEFINES =
LIB_INCLUDES =

2
src/nwpw/pspw/cpsd/GNUmakefile
View file

@ -25,7 +25,7 @@
USES_BLAS = psi_lmbda.f psi_lmbda2.f psi_lmbda3.f psi_lmbda_sic.f psi_lmbda_paw.f \
inner_loop.F inner_loop_md.F cpsdv5.F cpmdv5.F psi_lmbda2.f psi_lmbda_omp.F \
mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F
mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F cprmdv1.F inner_loop_cprmd.F runsocket.F
LIB_DEFINES =

2
src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile
View file

@ -12,7 +12,7 @@
LIBRARY = libpspw.a
USES_BLAS = vdw-DF.F
USES_BLAS = vdw-DF.F vdw_DF_kernel.F
LIB_DEFINES =

2
src/nwpw/pspw/makepsi/GNUmakefile
View file

@ -33,7 +33,7 @@
LIBRARY = libpspw.a
USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F
USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F pspw_wannier.F
LIB_DEFINES =

15
src/peigs/DEFS
View file

@ -45,7 +45,7 @@ else
peigs_LIB = $(TOPDIR)/lib/$(NWCHEM_TARGET)_$(NWCHEM_TARGET_CPU)/libpeigs.a
endif
SHELL = /bin/sh
SHELL = /usr/bin/env bash
peigs_OBJDIR = $(peigs_DIR)/o
peigs_HDIR = $(peigs_DIR)/h
@ -489,13 +489,18 @@ endif
peigs_CC += -DSTD_DBL
peigs_FC += -DSTD_DBL -D$(peigs_COMM) -D$(peigs_CPU)
ifeq ($(_CPU),alpha)
peigs_CPU = ALPHA
ifeq ($(CC),gcc)
peigs_CC += -O3 -mcpu=ev56
else
peigs_CPU = ALPHA_CPU
ifeq ($(CC),ccc)
peigs_CC += -O2 -fast -tune host -arch host
else
peigs_CC += -O2
# peigs_CC += -O3 -mcpu=ev56
endif
ifeq ($FC),fort)
peigs_FC += -O1 -DLINUX64 -DLINUX -tune host -arch host
else
peigs_FC += -O1 -DLINUX64 -DLINUX
endif
endif
ifeq ($(_CPU),ia64)

2
src/peigs/GNUmakefile
View file

@ -45,12 +45,14 @@ sngl_to_dbl dbl_to_sngl:
(cd ./src/f77; $(MAKE) 64_to_32)
(cd ./comm; $(MAKE) 64_to_32)
(cd ./ctof; $(MAKE) 64_to_32)
(cd ./h; $(MAKE) 64_to_32)
32_to_64:
(cd ./src/c; $(MAKE) 32_to_64)
(cd ./src/f77; $(MAKE) 32_to_64)
(cd ./comm; $(MAKE) 32_to_64)
(cd ./ctof; $(MAKE) 32_to_64)
(cd ./h; $(MAKE) 32_to_64)
depend:
@echo No dependencies in include

4
src/peigs/comm/GNUmakefile
View file

@ -42,10 +42,10 @@ realclean:
CNFDIR := $(NWCHEM_TOP)/src/config
.PHONY: 64_to_32 32_to_64
64_to_32:
$(CNFDIR)/64_to_32 "*c *f *F"
$(CNFDIR)/64_to_32 *h *F
32_to_64:
$(CNFDIR)/32_to_64 "*c *f *F"
$(CNFDIR)/32_to_64 *h *F
.SUFFIXES: .o .s .F .f .c

4
src/peigs/ctof/GNUmakefile
View file

@ -36,10 +36,10 @@ clean:
CNFDIR := $(NWCHEM_TOP)/src/config
.PHONY: 64_to_32 32_to_64
64_to_32:
$(CNFDIR)/64_to_32 "*c *f *F"
$(CNFDIR)/64_to_32 *c
32_to_64:
$(CNFDIR)/32_to_64 "*c *f *F"
$(CNFDIR)/32_to_64 *c
.c.o: ; $(peigs_CC) -c $<

12
src/peigs/h/GNUmakefile Normal file
View file

@ -0,0 +1,12 @@
## $Id$
include ../../config/makefile.h
include ../DEFS
CNFDIR := $(NWCHEM_TOP)/src/config
.PHONY: 64_to_32 32_to_64
64_to_32:
$(CNFDIR)/64_to_32 blas_lapack.h peigs_types.h
32_to_64:
$(CNFDIR)/32_to_64 blas_lapack.h peigs_types.h

2
src/peigs/h/blas_lapack.h
View file

@ -8,7 +8,7 @@
CPU definitions and machine precision definitions
*/
#ifdef ALPHA
#ifdef ALPHA_CPU
#define DLAMCHE 2.22044604925031308e-16
#define DLAMCHP 2.22044604925031308e-16

4
src/peigs/src/c/GNUmakefile
View file

@ -273,10 +273,10 @@ peigs_tldlfact.o: peigs_tldlfact.c
CNFDIR := $(NWCHEM_TOP)/src/config
.PHONY: 64_to_32 32_to_64
64_to_32:
$(CNFDIR)/64_to_32 "*c *f *F"
$(CNFDIR)/64_to_32 *c *f *F
32_to_64:
$(CNFDIR)/32_to_64 "*c *f *F"
$(CNFDIR)/32_to_64 *c *f *F
.c.o:; $(peigs_CC) $(OPTC) -c $<
.f.o:; $(peigs_FC) $(OPT) -c $<

2
src/rimp2_grad/GNUmakefile
View file

@ -15,7 +15,7 @@ OBJ = rimp2g.o rimp2g_e_mem.o rimp2g_parm.o rimp2g_timers.o driver_e.o \
OBJ_OPTIMIZE =
USES_BLAS = rimp2g_v_e2.F
USES_BLAS = driver_e.F e_final.F mk_w2.F ns2_2e2c.F p2ab.F t_stats.F
include ../config/makefile.h
include ../config/makelib.h

2
src/rism/GNUmakefile
View file

@ -11,7 +11,7 @@ LIBRARY=librism.a
HEADERS=
USES_BLAS=
USES_BLAS= task_rism.F
include ../config/makefile.h

2
src/selci/GNUmakefile
View file

@ -40,7 +40,7 @@ selci_hpp.o
OBJ_OPTIMIZE = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS)
#OBJ = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS)
USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F
USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F couple.c
include ../config/makefile.h
include ../config/makelib.h

2
src/solvation/GNUmakefile
View file

@ -27,7 +27,7 @@
LIB_INCLUDES = -I../nwdft/include -I../ddscf
USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F
USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F cosmo_thomson.F grad_hnd_cos.F hnd_coschg.F
HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh

2
src/stepper/GNUmakefile
View file

@ -21,7 +21,7 @@
LIBRARY = libstepper.a
LIB_TARGETS =
USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F
USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F stpr_gh_at.F
include ../config/makefile.h
include ../config/makelib.h

2
src/tce/ccsd/GNUmakefile
View file

@ -13,7 +13,7 @@ LIBRARY = libtce.a
USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \
ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F \
ccsd_1prdm_pp.F ccsd_1prdm.F \
icsd_t1.F icsd_t2.F ccsd_t2_8.F
icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F sd_t2_8_loops.F
LIB_DEFINES = -DDEBUG_PRINT

12
src/tce/cr-eomccsd_t/GNUmakefile
View file

@ -195,12 +195,12 @@ nr0.F \
q3rexpt2.F \
t2t12.F \
creomccsd_t_n2_mem.F \
cr_eomccsd_t.F\
q3rexpt2_6dts.F\
creomccsd_t_n2_mem_6dts.F\
cr_eomccsd_t_6dts.F\
cr_ccsd_t_N_6dts.F\
cr_ccsd_t_E_6dts.F\
cr_eomccsd_t.F \
q3rexpt2_6dts.F \
creomccsd_t_n2_mem_6dts.F \
cr_eomccsd_t_6dts.F \
cr_ccsd_t_N_6dts.F \
cr_ccsd_t_E_6dts.F \
cr_eomccsd_t_6dts_d4d5_parallel.F

0
src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F Executable file → Normal file
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0
src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F Executable file → Normal file
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0
src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F Executable file → Normal file
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0
src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F Executable file → Normal file
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0
src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F Executable file → Normal file
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0
src/tce/cr-eomccsd_t/q3rexpt2_6dts.F Executable file → Normal file
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2
src/tce/ducc/GNUmakefile
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@ -5,7 +5,7 @@ LIB_INCLUDES = -I../include
LIBRARY = libtce.a
USES_BLAS = rot_vir.F
USES_BLAS = rot_vir.F map_hcore.F
LIB_DEFINES = -DDEBUG_PRINT

2
src/util/GNUmakefile
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@ -249,7 +249,7 @@ endif
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 dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F
util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c
ifdef SPEECH
LIB_DEFINES += -DSPEECH

23
travis/check_64_to_32.sh Executable file
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@ -0,0 +1,23 @@
#!/usr/bin/env bash
sudo apt-get install -y mpich libmpich-dev
export NWCHEM_TOP=`pwd`
export USE_MPI=1
cd src
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32 CONVERT_ALL=y
make 32_to_64
rm -f diff.out
git diff -U0 . >& diff.out
if [ $(wc -l diff.out | cut -d " " -f 1) != 0 ]; then
cat diff.out
echo "********** check_64_to_32 *********"
echo "********** found missing files ****"
echo "********** from USES_BLAS *********"
grep 'diff --git' diff.out | cut -d ' ' -f 4 | sed -e "s/b\/src/src/"
echo "***********************************"
exit 1
else
echo "********** check_64_to_32 *********"
echo "********** found no missing files ****"
echo "********** from USES_BLAS *********"
fi

21
travis/pkg_cleanup.sh Executable file
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@ -0,0 +1,21 @@
#!/usr/bin/env bash
df -h
if [[ $(uname -s) == "Linux" ]]; then
ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
sudo apt-get purge -y azure-cli || true
sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
if [[ $ubuntu_ver == "20.04" ]]; then
sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
sudo apt-get purge -y hhvm
sudo apt-get purge -y libgl1-mesa-dri
fi
if [[ $ubuntu_ver == "22.04" ]]; then
sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
fi
sudo apt-get -y clean
sudo apt-get autoremove -y
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
df -h
fi