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

updates from master
nwchemgit · Oct 26, 2023 · 49dea3c · 49dea3c
2 parents 63807c6 + 8b2ed80
commit 49dea3c
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diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml
@@ -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
+  
+
+
+
+
diff --git a/src/cckohn/GNUmakefile b/src/cckohn/GNUmakefile
@@ -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
 

diff --git a/src/cckohn/bessel/GNUmakefile b/src/cckohn/bessel/GNUmakefile
@@ -9,7 +9,7 @@ OBJ_OPTIMIZE =
 
 LIBRARY = libcckohn.a
 
-USES_BLAS = 
+USES_BLAS = ubesplg.F
 
 include ../../config/makefile.h
 include ../../config/makelib.h

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
@@ -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)

diff --git a/src/chelp/grid/GNUmakefile b/src/chelp/grid/GNUmakefile
@@ -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=

diff --git a/src/config/makefile.h b/src/config/makefile.h
@@ -2119,20 +2119,18 @@ 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
             CFLAGS_FORGA   = -mabi=64
         endif
 
         ifeq ($(_CPU),riscv64)
-            DONTHAVEM64OPT=Y
             COPTIONS   =  -march=rv64gc -mabi=lp64d
             FOPTIONS   =  -march=rv64gc -mabi=lp64d
             FFLAGS_FORGA   = -march=rv64gc -mabi=lp64d

diff --git a/src/cons/GNUmakefile b/src/cons/GNUmakefile
@@ -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
 
 
 

diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile
@@ -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
 

diff --git a/src/ddscf/fast/GNUmakefile b/src/ddscf/fast/GNUmakefile
@@ -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
 

diff --git a/src/develop/GNUmakefile b/src/develop/GNUmakefile
@@ -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

diff --git a/src/dimqm/GNUmakefile b/src/dimqm/GNUmakefile
@@ -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
 

diff --git a/src/fft/pfft1.0/pfft/dcopy.F b/src/fft/pfft1.0/pfft/dcopy.F
diff --git a/src/geninterface/GNUmakefile b/src/geninterface/GNUmakefile
@@ -6,6 +6,8 @@
 
   OBJ = geninterface.o NWChemWrap.o
 
+  USES_BLAS = geninterface.F
+
   HEADERS = geninterface.fh
 
 include ../config/makefile.h

diff --git a/src/mm/GNUmakefile b/src/mm/GNUmakefile
@@ -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

diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile
@@ -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
 

diff --git a/src/nwdft/lr_tddft/GNUmakefile b/src/nwdft/lr_tddft/GNUmakefile
@@ -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
 #

diff --git a/src/nwdft/scf_dft/GNUmakefile b/src/nwdft/scf_dft/GNUmakefile
@@ -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
 

diff --git a/src/nwdft/util/GNUmakefile b/src/nwdft/util/GNUmakefile
@@ -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

diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile
@@ -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)

diff --git a/src/nwpw/band/lib/psi/GNUmakefile b/src/nwpw/band/lib/psi/GNUmakefile
@@ -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 = 
 

diff --git a/src/nwpw/nwpwlib/ion/GNUmakefile b/src/nwpw/nwpwlib/ion/GNUmakefile
@@ -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 = 
 

diff --git a/src/nwpw/nwpwlib/utilities/GNUmakefile b/src/nwpw/nwpwlib/utilities/GNUmakefile
@@ -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 = 
 

diff --git a/src/nwpw/pspw/charge/GNUmakefile b/src/nwpw/pspw/charge/GNUmakefile
@@ -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 = 
 

diff --git a/src/nwpw/pspw/cpsd/GNUmakefile b/src/nwpw/pspw/cpsd/GNUmakefile
@@ -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 =
 

diff --git a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile
@@ -12,7 +12,7 @@
 
       LIBRARY = libpspw.a
 
-    USES_BLAS = vdw-DF.F
+    USES_BLAS = vdw-DF.F vdw_DF_kernel.F
 
 
   LIB_DEFINES = 

diff --git a/src/nwpw/pspw/makepsi/GNUmakefile b/src/nwpw/pspw/makepsi/GNUmakefile
@@ -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 = 
 

diff --git a/src/peigs/DEFS b/src/peigs/DEFS
@@ -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)
Original file line number	Diff line number	Diff line change
Expand Up		@@ -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



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