Date: Mon, 17 Jun 2024 01:21:00 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 47a5a87c5798 - main - science/openmx: update 3.8.5 =?utf-8?Q?=E2=86=92?= 3.9.9 Message-ID: <202406170121.45H1L0lZ061053@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=47a5a87c5798153dd0ce45312567ee0813746ab9 commit 47a5a87c5798153dd0ce45312567ee0813746ab9 Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2024-06-16 23:13:52 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2024-06-17 01:20:36 +0000 science/openmx: update 3.8.5 → 3.9.9 --- science/openmx/Makefile | 26 +++++---- science/openmx/distinfo | 10 ++-- science/openmx/files/patch-Band__DFT__Col.c | 15 ------ science/openmx/files/patch-Band__DFT__NonCol.c | 15 ------ science/openmx/files/patch-Cluster__DFT.c | 46 ---------------- science/openmx/files/patch-Input__std.c | 10 ++-- science/openmx/files/patch-Poisson.c | 22 ++++---- science/openmx/files/patch-Poisson__ESM.c | 24 --------- science/openmx/files/patch-bandgnu13.c | 6 +-- science/openmx/files/patch-makefile | 75 +++++++++++++++----------- science/openmx/files/patch-openmx__common.h | 11 ++++ science/openmx/files/patch-tran__variables.h | 10 ---- 12 files changed, 94 insertions(+), 176 deletions(-) diff --git a/science/openmx/Makefile b/science/openmx/Makefile index 297bbc26ba97..dd23335b19b2 100644 --- a/science/openmx/Makefile +++ b/science/openmx/Makefile @@ -1,9 +1,8 @@ PORTNAME= openmx -DISTVERSION= 3.8.5 # the 18June12 patch upgrades 3.8 -> 3.8.5 -PORTREVISION= 10 +DISTVERSION= 3.9.9 # the 18June12 patch upgrades 3.9 -> 3.9.9 CATEGORIES= science -MASTER_SITES= http://www.openmx-square.org/ \ - http://www.openmx-square.org/bugfixed/18June12/:patch +MASTER_SITES= https://www.openmx-square.org/ \ + https://www.openmx-square.org/bugfixed/21Oct17/:patch DISTFILES= ${PORTNAME}${DISTVERSION:R}${EXTRACT_SUFX} \ patch${DISTVERSION}${EXTRACT_SUFX}:patch # this patch isn't a patch, but a set of file updates DIST_SUBDIR= ${PORTNAME} @@ -11,16 +10,18 @@ EXTRACT_ONLY= ${PORTNAME}${DISTVERSION:R}${EXTRACT_SUFX} MAINTAINER= yuri@FreeBSD.org COMMENT= Nanoscale material simulations using density functional theories (DFT) -WWW= http://www.openmx-square.org/ +WWW= https://www.openmx-square.org/ LICENSE= GPLv2 BROKEN_i386= undefined reference to `__atomic_load', see bug#229605 and https://reviews.llvm.org/D42154 LIB_DEPENDS= libblas.so:math/blas \ + libcblas.so:math/cblas \ libfftw3.so:math/fftw3 \ liblapack.so:math/lapack \ - libmpich.so:net/mpich + libmpich.so:net/mpich \ + libscalapack.so:math/scalapack USES= dos2unix fortran gmake localbase:ldflags USE_CXXSTD= c++11 @@ -54,17 +55,22 @@ SIMD_CFLAGS= -msse -msse2 -mfpmath=sse SIMD_CFLAGS_OFF= -Dnosse CFLAGS+= ${ARCH:S/amd64//:S/i386//:S/${ARCH}/-Dnosse/} +MAKE_JOBS_UNSAFE= yes + pre-patch: # overlay files before patching - @cd ${WRKSRC} && ${TAR} xzf ${DISTDIR}/${DIST_SUBDIR}/patch${DISTVERSION}${EXTRACT_SUFX} + @cd ${WRKSRC} && \ + ${TAR} xzf ${DISTDIR}/${DIST_SUBDIR}/patch${DISTVERSION}${EXTRACT_SUFX} post-patch: - @cd ${WRKSRC} && ${REINPLACE_CMD} 's|DFT_DATA_PATH|"${DATADIR}/DFT_DATA13"|' Input_std.c check_lead.c SetPara_DFT.c OutData.c OutData_Binary.c + @cd ${WRKSRC} && \ + ${ECHO} "const char DFT_DATA_PATH[YOUSO10] = \"${DATADIR}/DFT_DATA19\";" >> ${WRKSRC}/Input_std.c -post-install: +do-install: + ${INSTALL_PROGRAM} ${WRKSRC}/${PORTNAME} ${STAGEDIR}${PREFIX}/bin .for u in ${UTIL_PROGS} ${INSTALL_PROGRAM} ${WRKSRC}/${u} ${STAGEDIR}${PREFIX}/bin .endfor - cd ${WRKSRC}/.. && ${COPYTREE_SHARE} DFT_DATA13 ${STAGEDIR}${DATADIR} + cd ${WRKSRC}/.. && ${COPYTREE_SHARE} DFT_DATA19 ${STAGEDIR}${DATADIR} # autoplist for potentials: about 500 files in DATADIR @cd ${STAGEDIR}${PREFIX} && \ ${FIND} ${DATADIR:S/^${PREFIX}\///} -type f >> ${TMPPLIST} diff --git a/science/openmx/distinfo b/science/openmx/distinfo index 9794f107d104..675900e11d77 100644 --- a/science/openmx/distinfo +++ b/science/openmx/distinfo @@ -1,5 +1,5 @@ -TIMESTAMP = 1536713126 -SHA256 (openmx/openmx3.8.tar.gz) = 36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1 -SIZE (openmx/openmx3.8.tar.gz) = 143086177 -SHA256 (openmx/patch3.8.5.tar.gz) = d0fea2ce956d796a87a4bc9e9d580fb115ff2a22764650fffa78bb79a1b30468 -SIZE (openmx/patch3.8.5.tar.gz) = 316333 +TIMESTAMP = 1718573397 +SHA256 (openmx/openmx3.9.tar.gz) = 27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2 +SIZE (openmx/openmx3.9.tar.gz) = 166014953 +SHA256 (openmx/patch3.9.9.tar.gz) = 20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38 +SIZE (openmx/patch3.9.9.tar.gz) = 1074993 diff --git a/science/openmx/files/patch-Band__DFT__Col.c b/science/openmx/files/patch-Band__DFT__Col.c deleted file mode 100644 index a22e95c8e542..000000000000 --- a/science/openmx/files/patch-Band__DFT__Col.c +++ /dev/null @@ -1,15 +0,0 @@ ---- Band_DFT_Col.c.orig 2018-08-29 06:24:38 UTC -+++ Band_DFT_Col.c -@@ -483,9 +483,9 @@ double Band_DFT_Col(int SCF_iter, - - /* allocation */ - -- stat_send = malloc(sizeof(MPI_Status)*numprocs2); -- request_send = malloc(sizeof(MPI_Request)*numprocs2); -- request_recv = malloc(sizeof(MPI_Request)*numprocs2); -+ stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs2); -+ request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs2); -+ request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs2); - - is1 = (int*)malloc(sizeof(int)*numprocs2); - ie1 = (int*)malloc(sizeof(int)*numprocs2); diff --git a/science/openmx/files/patch-Band__DFT__NonCol.c b/science/openmx/files/patch-Band__DFT__NonCol.c deleted file mode 100644 index dfbcc2493215..000000000000 --- a/science/openmx/files/patch-Band__DFT__NonCol.c +++ /dev/null @@ -1,15 +0,0 @@ ---- Band_DFT_NonCol.c.orig 2018-08-29 06:26:10 UTC -+++ Band_DFT_NonCol.c -@@ -554,9 +554,9 @@ double Band_DFT_NonCol(int SCF_iter, - - /* allocation */ - -- stat_send = malloc(sizeof(MPI_Status)*numprocs1); -- request_send = malloc(sizeof(MPI_Request)*numprocs1); -- request_recv = malloc(sizeof(MPI_Request)*numprocs1); -+ stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs1); -+ request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs1); -+ request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs1); - - is1 = (int*)malloc(sizeof(int)*numprocs1); - ie1 = (int*)malloc(sizeof(int)*numprocs1); diff --git a/science/openmx/files/patch-Cluster__DFT.c b/science/openmx/files/patch-Cluster__DFT.c deleted file mode 100644 index cbf76c632080..000000000000 --- a/science/openmx/files/patch-Cluster__DFT.c +++ /dev/null @@ -1,46 +0,0 @@ ---- Cluster_DFT.c.orig 2018-08-29 06:05:22 UTC -+++ Cluster_DFT.c -@@ -194,9 +194,9 @@ static double Cluster_collinear( - - Num_Comm_World1 = SpinP_switch + 1; - -- stat_send = malloc(sizeof(MPI_Status)*numprocs0); -- request_send = malloc(sizeof(MPI_Request)*numprocs0); -- request_recv = malloc(sizeof(MPI_Request)*numprocs0); -+ stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs0); -+ request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs0); -+ request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs0); - - /*********************************************** - allocation of arrays for the first world -@@ -1541,9 +1541,9 @@ static double Cluster_non_collinear( - - /* allocation of arrays */ - -- stat_send = malloc(sizeof(MPI_Status)*numprocs); -- request_send = malloc(sizeof(MPI_Request)*numprocs); -- request_recv = malloc(sizeof(MPI_Request)*numprocs); -+ stat_send = (MPI_Status *)malloc(sizeof(MPI_Status)*numprocs); -+ request_send = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs); -+ request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs); - - /**************************************************** - calculation of the array size -@@ -2649,7 +2649,7 @@ void Save_DOS_Col(int n, int MaxN, int * - MPI_Comm_size(mpi_comm_level1,&numprocs); - MPI_Comm_rank(mpi_comm_level1,&myid); - -- request_recv = malloc(sizeof(MPI_Request)*numprocs); -+ request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs); - - /* open file pointers */ - -@@ -2901,7 +2901,7 @@ void Save_DOS_NonCol(int n, int MaxN, in - MPI_Comm_size(mpi_comm_level1,&numprocs); - MPI_Comm_rank(mpi_comm_level1,&myid); - -- request_recv = malloc(sizeof(MPI_Request)*numprocs); -+ request_recv = (MPI_Request *)malloc(sizeof(MPI_Request)*numprocs); - - /* open file pointers */ - diff --git a/science/openmx/files/patch-Input__std.c b/science/openmx/files/patch-Input__std.c index d8e1325a911b..a480b91c744f 100644 --- a/science/openmx/files/patch-Input__std.c +++ b/science/openmx/files/patch-Input__std.c @@ -1,11 +1,11 @@ ---- Input_std.c.orig 2018-09-12 02:18:32 UTC +--- Input_std.c.orig 2021-08-12 15:44:59 UTC +++ Input_std.c -@@ -85,7 +85,7 @@ void Input_std(char *file) +@@ -97,7 +97,7 @@ void Input_std(char *file) + sprintf(filepath,"%s/",filepath); - input_string("System.CurrrentDirectory",filepath,"./"); input_string("System.Name",filename,"default"); -- input_string("DATA.PATH",DFT_DATA_PATH,"../DFT_DATA13"); -+ //input_string("DATA.PATH",DFT_DATA_PATH,"../DFT_DATA13"); +- input_string("DATA.PATH",DFT_DATA_PATH,"../DFT_DATA19"); ++ //input_string("DATA.PATH",DFT_DATA_PATH,"../DFT_DATA19"); input_int("level.of.stdout", &level_stdout,1); input_int("level.of.fileout",&level_fileout,1); input_logical("memory.usage.fileout",&memoryusage_fileout,0); /* default=off */ diff --git a/science/openmx/files/patch-Poisson.c b/science/openmx/files/patch-Poisson.c index 6705c1abff28..287fe3822aac 100644 --- a/science/openmx/files/patch-Poisson.c +++ b/science/openmx/files/patch-Poisson.c @@ -1,6 +1,6 @@ ---- Poisson.c.orig 2018-08-29 05:58:06 UTC +--- Poisson.c.orig 2021-08-12 13:42:04 UTC +++ Poisson.c -@@ -141,8 +141,8 @@ void FFT_Poisson(double *ReRhor, double +@@ -209,8 +209,8 @@ void FFT_Poisson(double *ReRhor, double *ImRhor, allocation of arrays: ****************************************************/ @@ -9,9 +9,9 @@ + in = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); + out = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); - /*------------------ FFT along the C-axis in the AB partition ------------------*/ - -@@ -182,10 +182,10 @@ void FFT_Poisson(double *ReRhor, double + ReTmp = (double*)malloc(sizeof(double)*My_NumGridB_AB); + ImTmp = (double*)malloc(sizeof(double)*My_NumGridB_AB); +@@ -260,10 +260,10 @@ void FFT_Poisson(double *ReRhor, double *ImRhor, array0 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_S[NN_B_AB2CA_S]); array1 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_R[NN_B_AB2CA_R]); @@ -26,7 +26,7 @@ NN_S = 0; NN_R = 0; -@@ -307,10 +307,10 @@ void FFT_Poisson(double *ReRhor, double +@@ -385,10 +385,10 @@ void FFT_Poisson(double *ReRhor, double *ImRhor, array0 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_S[NN_B_CA2CB_S]); array1 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_R[NN_B_CA2CB_R]); @@ -41,7 +41,7 @@ NN_S = 0; NN_R = 0; -@@ -503,8 +503,8 @@ void Inverse_FFT_Poisson(double *ReRhor, +@@ -592,8 +592,8 @@ void Inverse_FFT_Poisson(double *ReRhor, double *ImRho fftw_complex out[List_YOUSO[17]]; ****************************************************/ @@ -50,9 +50,9 @@ + in = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); + out = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); - /*------------------ Inverse FFT along the A-axis in the CB partition ------------------*/ - -@@ -544,10 +544,10 @@ void Inverse_FFT_Poisson(double *ReRhor, + ReTmp = (double*)malloc(sizeof(double)*My_NumGridB_CB); + ImTmp = (double*)malloc(sizeof(double)*My_NumGridB_CB); +@@ -643,10 +643,10 @@ void Inverse_FFT_Poisson(double *ReRhor, double *ImRho array0 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_R[NN_B_CA2CB_R]); array1 = (double*)malloc(sizeof(double)*2*GP_B_CA2CB_S[NN_B_CA2CB_S]); @@ -67,7 +67,7 @@ NN_S = 0; NN_R = 0; -@@ -669,10 +669,10 @@ void Inverse_FFT_Poisson(double *ReRhor, +@@ -768,10 +768,10 @@ void Inverse_FFT_Poisson(double *ReRhor, double *ImRho array0 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_R[NN_B_AB2CA_R]); array1 = (double*)malloc(sizeof(double)*2*GP_B_AB2CA_S[NN_B_AB2CA_S]); diff --git a/science/openmx/files/patch-Poisson__ESM.c b/science/openmx/files/patch-Poisson__ESM.c deleted file mode 100644 index 19224a759e79..000000000000 --- a/science/openmx/files/patch-Poisson__ESM.c +++ /dev/null @@ -1,24 +0,0 @@ ---- Poisson_ESM.c.orig 2018-08-29 06:03:16 UTC -+++ Poisson_ESM.c -@@ -71,8 +71,8 @@ double Poisson_ESM(int fft_charge_flag, - fftw_complex out[List_YOUSO[17]]; - ****************************************************/ - -- in0 = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); -- out0 = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); -+ in0 = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); -+ out0 = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); - - - if (myid==Host_ID) { -@@ -908,8 +908,8 @@ void One_dim_FFT(FILE *fp, - fftw_complex out[List_YOUSO[17]]; - ****************************************************/ - -- in = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); -- out = fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); -+ in = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); -+ out = (fftw_complex *)fftw_malloc(sizeof(fftw_complex)*List_YOUSO[17]); - - p = fftw_plan_dft_1d(Ngrid1, in, out, sgn2, FFTW_ESTIMATE); - diff --git a/science/openmx/files/patch-bandgnu13.c b/science/openmx/files/patch-bandgnu13.c index 3c6172bc62e6..75177274e297 100644 --- a/science/openmx/files/patch-bandgnu13.c +++ b/science/openmx/files/patch-bandgnu13.c @@ -1,11 +1,11 @@ ---- bandgnu13.c.orig 2018-09-11 19:33:10 UTC +--- bandgnu13.c.orig 2019-12-02 04:59:59 UTC +++ bandgnu13.c -@@ -75,7 +75,7 @@ void vk_rtv(double vk[4], double rtv[4][ +@@ -75,7 +75,7 @@ void vk_rtv(double vk[4], double rtv[4][4]) #define MUNIT 2 -main(int argc, char **argv) +int main(int argc, char **argv) { - static double Unit0[MUNIT]={27.2,1.0}; /* Hartree-> eV */ + static double Unit0[MUNIT]={27.2113845,1.0}; /* Hartree-> eV */ static char *Unitname0[MUNIT]={"eV","Hartree"}; diff --git a/science/openmx/files/patch-makefile b/science/openmx/files/patch-makefile index 2a21aa3db1fe..e9cd2cbefbd5 100644 --- a/science/openmx/files/patch-makefile +++ b/science/openmx/files/patch-makefile @@ -1,43 +1,54 @@ ---- makefile.orig 2016-04-02 12:43:42 UTC +--- makefile.orig 2021-09-14 23:57:59 UTC +++ makefile -@@ -136,15 +136,15 @@ - # - - --CC = mpicc -O3 -xHOST -ip -no-prec-div -openmp -I/opt/intel/mkl/include/fftw --FC = mpif90 -O3 -xHOST -ip -no-prec-div -openmp --LIB= -L/opt/intel/mkl/lib -mkl=parallel -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lifcore -lmpi -lmpi_f90 -lmpi_f77 -+CC = mpicc $(CFLAGS) -fopenmp -+FC = mpif90 $(FFLAGS) -fopenmp -+LIB= $(LDFLAGS) -lpthread -llapack -lblas -lgfortran -lfftw3 -lomp +@@ -6,9 +6,9 @@ MKLROOT = /opt/intel/mkl + ################################################################### + MKLROOT = /opt/intel/mkl +-CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw +-FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp +-LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl ++CC = mpicc -fopenmp $(CFLAGS) ++FC = mpif90 -fopenmp $(FFLAGS) ++LIB= $(LDFLAGS) -lpthread -llapack -lblas -lscalapack -lgfortran -lfftw3 -lomp + # +@@ -103,7 +103,7 @@ LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lm + # -CFLAGS = -g +#CFLAGS = -g - OBJS = openmx.o openmx_common.o Input_std.o Inputtools.o \ - init.o LU_inverse.o ReLU_inverse.o \ -@@ -661,7 +661,7 @@ Show_DFT_DATA.o: Show_DFT_DATA.c openmx_ - - install: $(PROG) - strip $(PROG) -- cp $(PROG) $(DESTDIR)/$(PROG) -+ install $(PROG) $(DESTDIR)$(PREFIX)/bin/$(PROG) - - # + OBJS = openmx.o openmx_common.o Input_std.o Inputtools.o init.o LU_inverse.o ReLU_inverse.o \ + truncation.o readfile.o FT_PAO.o FT_NLP.o FT_ProExpn_VNA.o FT_VNA.o FT_ProductPAO.o \ +@@ -216,7 +216,7 @@ all: $(PROG) $(UTIL) # -@@ -889,9 +889,9 @@ TRAN_CDen_Main.o: TRAN_CDen_Main.c openm - - elpa1.o: elpa1.f90 - $(FC) -c elpa1.f90 --solve_evp_real.o: solve_evp_real.f90 -+solve_evp_real.o: solve_evp_real.f90 elpa1.o - $(FC) -c solve_evp_real.f90 --solve_evp_complex.o: solve_evp_complex.f90 -+solve_evp_complex.o: solve_evp_complex.f90 elpa1.o - $(FC) -c solve_evp_complex.f90 - + all: $(PROG) $(UTIL) +- cp $(PROG) $(UTIL) $(DESTDIR)/ ++ #install -s $(PROG) $(DESTDIR)$(PREFIX)/bin/$(PROG) + + openmx.o: openmx.c openmx_common.h tran_variables.h tran_prototypes.h + $(CC) -c openmx.c +@@ -989,9 +989,9 @@ elpa_utilities.o: $(LIBELPADIR)/elpa_utilities.F90 + $(FC) -c $(LIBELPADIR)/mod_precision.F90 + elpa_utilities.o: $(LIBELPADIR)/elpa_utilities.F90 + $(FC) -c $(LIBELPADIR)/elpa_utilities.F90 +-elpa1_compute_real.o: $(LIBELPADIR)/elpa1_compute_real.F90 ++elpa1_compute_real.o: $(LIBELPADIR)/elpa1_compute_real.F90 elpa_utilities.o + $(FC) -c $(LIBELPADIR)/elpa1_compute_real.F90 +-elpa1_compute_complex.o: $(LIBELPADIR)/elpa1_compute_complex.F90 ++elpa1_compute_complex.o: $(LIBELPADIR)/elpa1_compute_complex.F90 elpa_utilities.o mod_compute_hh_trafo_complex.o + $(FC) -c $(LIBELPADIR)/elpa1_compute_complex.F90 + aligned_mem.o: $(LIBELPADIR)/aligned_mem.F90 + $(FC) -c $(LIBELPADIR)/aligned_mem.F90 +@@ -1015,7 +1015,7 @@ mod_compute_hh_trafo_complex.o: $(LIBELPADIR)/mod_comp + $(FC) -c $(LIBELPADIR)/mod_compute_hh_trafo_real.F90 + mod_compute_hh_trafo_complex.o: $(LIBELPADIR)/mod_compute_hh_trafo_complex.F90 + $(FC) -c $(LIBELPADIR)/mod_compute_hh_trafo_complex.F90 +-elpa2_compute_real.o: $(LIBELPADIR)/elpa2_compute_real.F90 ++elpa2_compute_real.o: $(LIBELPADIR)/elpa2_compute_real.F90 elpa1.o elpa_utilities.o + $(FC) -c $(LIBELPADIR)/elpa2_compute_real.F90 + elpa2_compute_complex.o: $(LIBELPADIR)/elpa2_compute_complex.F90 + $(FC) -c $(LIBELPADIR)/elpa2_compute_complex.F90 diff --git a/science/openmx/files/patch-openmx__common.h b/science/openmx/files/patch-openmx__common.h new file mode 100644 index 000000000000..8457c5ccc82c --- /dev/null +++ b/science/openmx/files/patch-openmx__common.h @@ -0,0 +1,11 @@ +--- openmx_common.h.orig 2024-06-16 22:56:57 UTC ++++ openmx_common.h +@@ -2656,7 +2656,7 @@ char restart_filename[YOUSO10]; + char filename[YOUSO10],filepath[YOUSO10],command[YOUSO10]; + char ref_diff_charge_filename[YOUSO10]; + char restart_filename[YOUSO10]; +-char DFT_DATA_PATH[YOUSO10]; ++const char DFT_DATA_PATH[YOUSO10]; + double Oopt_NormD[10]; + double bias_weight,Past_Utot[10],Past_Norm[10]; + double Max_Force,GridVol,W_OrthoNorm; diff --git a/science/openmx/files/patch-tran__variables.h b/science/openmx/files/patch-tran__variables.h deleted file mode 100644 index 7d7d961603d6..000000000000 --- a/science/openmx/files/patch-tran__variables.h +++ /dev/null @@ -1,10 +0,0 @@ ---- tran_variables.h.orig 2018-08-29 05:50:14 UTC -+++ tran_variables.h -@@ -46,7 +46,6 @@ double TRAN_Poisson_Gpara_Scaling; - double ScaleSize_e[2]; - int SpinP_switch_e[2], atomnum_e[2], SpeciesNum_e[2], Max_FSNAN_e[2]; - int TCpyCell_e[2], Matomnum_e[2], MatomnumF_e[2], MatomnumS_e[2]; --int Latomnum,Ratomnum,Catomnum; - int *WhatSpecies_e[2]; - int *Spe_Total_CNO_e[2]; - int *Spe_Total_NO_e[2];
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