git: 2cf03d71aba7 - main - science/berkeleygw: Update 2.0.0 -> 3.0.1
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Date: Sat, 21 May 2022 05:25:03 UTC
The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=2cf03d71aba7b9a44f4ad6fbfbc08209d9a1c5cb commit 2cf03d71aba7b9a44f4ad6fbfbc08209d9a1c5cb Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-05-21 05:24:36 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-05-21 05:25:01 +0000 science/berkeleygw: Update 2.0.0 -> 3.0.1 --- science/berkeleygw/Makefile | 17 +++-- science/berkeleygw/distinfo | 6 +- science/berkeleygw/files/patch-Epsilon_Makefile | 18 ----- science/berkeleygw/files/patch-LOGO_print__logo.sh | 8 -- science/berkeleygw/files/patch-Makefile | 15 ++-- .../berkeleygw/files/patch-bin_assemble__manual.sh | 8 -- science/berkeleygw/pkg-plist | 87 +++++++++++++++++++--- 7 files changed, 96 insertions(+), 63 deletions(-) diff --git a/science/berkeleygw/Makefile b/science/berkeleygw/Makefile index b9a39b0a0579..95d5d9d80906 100644 --- a/science/berkeleygw/Makefile +++ b/science/berkeleygw/Makefile @@ -1,9 +1,8 @@ PORTNAME= BerkeleyGW -DISTVERSION= 2.0.0 -PORTREVISION= 5 +DISTVERSION= 3.0.1 CATEGORIES= science MASTER_SITES= https://berkeley.box.com/shared/static/ -DISTFILES= wkqu37wu77tll53r8t1soe6ozqja67yy.gz +DISTFILES= m1dgnhiemo47lhxczrn6si71bwxoxor8.gz MAINTAINER= yuri@FreeBSD.org COMMENT= Scientific program aimed at the ab initio virtual experimentation @@ -11,16 +10,21 @@ COMMENT= Scientific program aimed at the ab initio virtual experimentation LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/license.txt +BUILD_DEPENDS= bash:shells/bash LIB_DEPENDS= libfftw3.so:math/fftw3 +RUN_DEPENDS= bash:shells/bash USES= blaslapack:openblas gmake fortran python shebangfix + SHEBANG_GLOB= *.sh *.py *awk -WRKSRC= ${WRKDIR}/BGW-${DISTVERSION} BINARY_ALIAS= make=${GMAKE} gcc=${CC} + MAKE_ARGS= FREEBSD_GCC_DEFAULT=${GCC_DEFAULT} FREEBSD_PREFIX=${PREFIX} INSTDIR=${STAGEDIR}${PREFIX} -OPTIONS_DEFINE= DOCS EXAMPLES +TEST_TARGET= check # 2 testcases fail: https://groups.google.com/a/berkeleygw.org/g/help/c/jVdxCAzM7A4 + +OPTIONS_DEFINE= EXAMPLES EXAMPLES_MAKE_ARGS= INSTALL_EXAMPLES=yes @@ -37,4 +41,7 @@ post-patch: @${LN} -s ${WRKSRC}/flavor_real.mk ${WRKSRC}/flavor.mk @${FIND} ${WRKSRC} -name "script*" -o -name "*.scr" | ${XARGS} ${REINPLACE_CMD} -i '' 's|#! */bin/bash.*|#!/bin/sh|' +post-install: + @${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x + .include <bsd.port.post.mk> diff --git a/science/berkeleygw/distinfo b/science/berkeleygw/distinfo index 523d2a8653a1..a7357949e16c 100644 --- a/science/berkeleygw/distinfo +++ b/science/berkeleygw/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1535150795 -SHA256 (wkqu37wu77tll53r8t1soe6ozqja67yy.gz) = 887146cc6598a509a6d2a7b5044d12ebc5a4a2c7b028513f247fe62cf0861563 -SIZE (wkqu37wu77tll53r8t1soe6ozqja67yy.gz) = 71864027 +TIMESTAMP = 1653108006 +SHA256 (m1dgnhiemo47lhxczrn6si71bwxoxor8.gz) = 7d8c2cc1ee679afb48efbdd676689d4d537226b50e13a049dbcb052aaaf3654f +SIZE (m1dgnhiemo47lhxczrn6si71bwxoxor8.gz) = 63370642 diff --git a/science/berkeleygw/files/patch-Epsilon_Makefile b/science/berkeleygw/files/patch-Epsilon_Makefile deleted file mode 100644 index 66ef7f4a6ced..000000000000 --- a/science/berkeleygw/files/patch-Epsilon_Makefile +++ /dev/null @@ -1,18 +0,0 @@ -Unbreak build with GCC 10 - -epsilon_main.f90:1271:72: - - 1271 | call epsinv(gvec,pol,ekin,qq,is_q0,crys,scal,kp,omega_plasma,iq) - | 1 -Error: Missing actual argument for argument '_formal_18' at (1) - ---- Epsilon/Makefile.orig 2020-06-25 06:37:46 UTC -+++ Epsilon/Makefile -@@ -21,6 +21,7 @@ COMOBJ = bessel.o subgrp.o check_inversion.o svninfo.o - epsread_hdf5.o find_kpt_match.o hdf5_io.o wfn_io_hdf5.o inread_common.o tile.o \ - elpa_interface.o - COMMONOBJS = $(addprefix $(COMMON)/,$(COMOBJ)) $(GLOBALOBJS) $(TILE_LIBS) -+FOPTS += -std=legacy - - TOOLOBJEXT = epsmat_merge.o epsascbin.o epsbinasc.o ploteps.o epsinvomega.o epsomega.o printchi.o eps0sym.o - ifeq ($(findstring -DHDF5,$(MATHFLAG)),-DHDF5) diff --git a/science/berkeleygw/files/patch-LOGO_print__logo.sh b/science/berkeleygw/files/patch-LOGO_print__logo.sh deleted file mode 100644 index 1d7eb2e252ee..000000000000 --- a/science/berkeleygw/files/patch-LOGO_print__logo.sh +++ /dev/null @@ -1,8 +0,0 @@ ---- LOGO/print_logo.sh.orig 2018-11-19 21:21:44 UTC -+++ LOGO/print_logo.sh -@@ -1,4 +1,4 @@ --#!/bin/bash -l -+#!/bin/sh - - #FHJ: Logo generated with jp2a utility. See LOGO/donkey2ascii.sh. - #FHJ: Banner was manually generated. It is based on the output of Figlet with font "Varsity" diff --git a/science/berkeleygw/files/patch-Makefile b/science/berkeleygw/files/patch-Makefile index 4feb5b2a3ba0..d3fafad2f630 100644 --- a/science/berkeleygw/files/patch-Makefile +++ b/science/berkeleygw/files/patch-Makefile @@ -1,31 +1,28 @@ ---- Makefile.orig 2018-06-01 08:57:02 UTC +--- Makefile.orig 2021-05-25 22:46:17 UTC +++ Makefile -@@ -106,7 +106,7 @@ all-flavors: - manual: printsvninfo - bin/assemble_manual.sh > documentation/users/manual.html +@@ -130,7 +130,7 @@ cplx: + cp flavor_cplx.mk flavor.mk + $(MAKE) all -install: all +install: ifdef INSTDIR mkdir -p $(INSTDIR)/bin install bin/*.x $(INSTDIR)/bin/ -@@ -119,12 +119,16 @@ ifdef INSTDIR +@@ -143,11 +143,14 @@ ifdef INSTDIR mkdir -p $(INSTDIR)/include install library/*.mod $(INSTDIR)/include/ - mkdir -p $(INSTDIR)/share mkdir -p $(INSTDIR)/share/BerkeleyGW -+ mkdir -p $(INSTDIR)/share/doc/BerkeleyGW # install cannot work on a whole directory - cp -rf examples $(INSTDIR)/share/BerkeleyGW/ +ifdef INSTALL_EXAMPLES + mkdir -p $(INSTDIR)/share/examples/BerkeleyGW + cp -rf examples $(INSTDIR)/share/examples/BerkeleyGW + find $(INSTDIR)/share/examples/BerkeleyGW -type d -empty -delete -+endif cp -rf testsuite $(INSTDIR)/share/BerkeleyGW/ -- install manual.html $(INSTDIR)/share/BerkeleyGW/ -+ install documentation/users/manual.html $(INSTDIR)/share/doc/BerkeleyGW/ ++endif else $(error Error: Please define installation prefix INSTDIR via 'make install INSTDIR='.) endif diff --git a/science/berkeleygw/files/patch-bin_assemble__manual.sh b/science/berkeleygw/files/patch-bin_assemble__manual.sh deleted file mode 100644 index f07e9bafbd3f..000000000000 --- a/science/berkeleygw/files/patch-bin_assemble__manual.sh +++ /dev/null @@ -1,8 +0,0 @@ ---- bin/assemble_manual.sh.orig 2018-11-19 21:30:43 UTC -+++ bin/assemble_manual.sh -@@ -1,4 +1,4 @@ --#!/bin/bash -l -+#!/bin/sh - - # Assemble README and .inp files into a crude manual. - # Usage: bin/assemble_manual.sh > manual.html diff --git a/science/berkeleygw/pkg-plist b/science/berkeleygw/pkg-plist index e32edea51cb1..cce9a53853be 100644 --- a/science/berkeleygw/pkg-plist +++ b/science/berkeleygw/pkg-plist @@ -1,14 +1,15 @@ +bin/EXX.py bin/abi2bgw.x bin/abi2bgw_nc_h5.py bin/absorption.real.x -bin/assemble_manual.sh bin/average.py -bin/backport.sh bin/bgw2para.real.x +bin/bgw2sgw.x bin/bseascbin.real.x bin/bsebinasc.real.x bin/bsemat_check.real.x bin/bsemat_hdf5_upgrade.py +bin/check_eig.x bin/common.py bin/compare_wfns.py bin/convert.py @@ -26,7 +27,9 @@ bin/epsmat_hdf5_merge.py bin/epsmat_merge.real.x bin/epsomega.real.x bin/eqp.py +bin/eqp_convert.x bin/fix_occ.x +bin/getbox.x bin/gsphere.py bin/icm.x bin/inteqp.real.x @@ -34,9 +37,9 @@ bin/kernel.real.x bin/kgrid.x bin/kptlist.pl bin/link.py -bin/mako_preprocess.py bin/matrix.py bin/matter.py +bin/merge_spin.py bin/mf_convert.x bin/mf_convert_wrapper.sh bin/nonlinearoptics.real.x @@ -44,33 +47,42 @@ bin/offdiag.real.x bin/parabands.real.x bin/ploteps.real.x bin/plotxct.real.x +bin/print_version_info.x bin/printchi.real.x -bin/printsvninfo.x bin/qp_shifts.py bin/qptlist.pl bin/rho2cd.x bin/sapo.real.x +bin/scGWtool.py bin/scissors2eqp.x -bin/setup_bse_subsample.x +bin/setup_subsampling_csi.x +bin/setup_subsampling_nns.x bin/siesta2bgw.real.x bin/sig2wan.x bin/sigma.real.x bin/split_spin.real.x bin/split_up_epsilon_pts.py bin/split_up_sigma_pts.py -bin/subsample_plan.x bin/sum_degenerate_excitons.py bin/summarize_eigenvectors.real.x bin/surface.x +bin/test_evecs.real.x +bin/update_bse.py bin/volume.py bin/wfn_dotproduct.x bin/wfn_rho_vxc_info.x bin/wfn_time_reversal.x bin/wfnmerge.x -include/intrinsics_m.mod +include/check_inversion_m.mod +include/global_m.mod include/message_m.mod include/nrtype_m.mod +include/os_m.mod include/peinfo_m.mod +include/push_pop_m.mod +include/scalapack_aux_m.mod +include/sort_m.mod +include/timing_m.mod include/typedefs_m.mod include/wfn_rho_vxc_io_m.mod lib/libBGW_wfn.a @@ -91,7 +103,7 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/AlAs-DFT/sigma_hl.inp %%DATADIR%%/testsuite/AlAs-DFT/sigma_ra.inp %%DATADIR%%/testsuite/BN/BN.test -%%DATADIR%%/testsuite/BN/QE_BN.tgz +%%DATADIR%%/testsuite/BN/QE_BN.tar.xz %%DATADIR%%/testsuite/BN/absorption.inp %%DATADIR%%/testsuite/BN/epsilon_NNS.inp %%DATADIR%%/testsuite/BN/epsilon_co.inp @@ -101,7 +113,7 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/BN/kernel_csi.inp %%DATADIR%%/testsuite/BN/sigma.inp %%DATADIR%%/testsuite/Benzene-SAPO/Benzene.test -%%DATADIR%%/testsuite/Benzene-SAPO/DFT_inputs.tar.gz +%%DATADIR%%/testsuite/Benzene-SAPO/DFT_inputs.tar.xz %%DATADIR%%/testsuite/Benzene-SAPO/epsilon.inp %%DATADIR%%/testsuite/Benzene-SAPO/g_eps.in %%DATADIR%%/testsuite/Benzene-SAPO/in_denchar @@ -125,7 +137,11 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/CUBE/pp_out %%DATADIR%%/testsuite/CUBE/script %%DATADIR%%/testsuite/CUBE/surface.inp +%%DATADIR%%/testsuite/Common/unit.test +%%DATADIR%%/testsuite/Common/unit_hdf5.test %%DATADIR%%/testsuite/GaAs-EPM/GaAs.test +%%DATADIR%%/testsuite/GaAs-EPM/GaAs_spinor.test +%%DATADIR%%/testsuite/GaAs-EPM/GaAs_spinor_hdf5.test %%DATADIR%%/testsuite/GaAs-EPM/WFN.in %%DATADIR%%/testsuite/GaAs-EPM/WFN_co.in %%DATADIR%%/testsuite/GaAs-EPM/WFN_fi.in @@ -136,19 +152,30 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/GaAs-EPM/WFNq_fi_finiteq.in %%DATADIR%%/testsuite/GaAs-EPM/absorption.inp %%DATADIR%%/testsuite/GaAs-EPM/absorption_finiteq.inp +%%DATADIR%%/testsuite/GaAs-EPM/absorption_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/absp_haydock.inp %%DATADIR%%/testsuite/GaAs-EPM/absp_mom.inp %%DATADIR%%/testsuite/GaAs-EPM/absp_mom_ca.inp +%%DATADIR%%/testsuite/GaAs-EPM/absp_mom_ca_spinor.inp +%%DATADIR%%/testsuite/GaAs-EPM/absp_mom_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/eps_ff.inp %%DATADIR%%/testsuite/GaAs-EPM/eps_ff1_elements.inp +%%DATADIR%%/testsuite/GaAs-EPM/eps_ff1_elements_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/eps_ff_elements.inp +%%DATADIR%%/testsuite/GaAs-EPM/eps_ff_elements_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/eps_ff_parallel_freq.inp %%DATADIR%%/testsuite/GaAs-EPM/eps_ff_parallel_freq_elements.inp +%%DATADIR%%/testsuite/GaAs-EPM/eps_ff_parallel_freq_elements_spinor.inp +%%DATADIR%%/testsuite/GaAs-EPM/eps_ff_parallel_freq_spinor.inp +%%DATADIR%%/testsuite/GaAs-EPM/eps_ff_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/epsilon.inp +%%DATADIR%%/testsuite/GaAs-EPM/epsilon_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/gsphere_input %%DATADIR%%/testsuite/GaAs-EPM/inteqp.inp +%%DATADIR%%/testsuite/GaAs-EPM/inteqp_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/kernel.inp %%DATADIR%%/testsuite/GaAs-EPM/kernel_finiteq.inp +%%DATADIR%%/testsuite/GaAs-EPM/kernel_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/kgrid.in %%DATADIR%%/testsuite/GaAs-EPM/kgrid/WFN.in %%DATADIR%%/testsuite/GaAs-EPM/kgrid/WFN.log @@ -167,15 +194,22 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/GaAs-EPM/kgrid/WFNq_fi.out %%DATADIR%%/testsuite/GaAs-EPM/kgrid/kgrid.sh %%DATADIR%%/testsuite/GaAs-EPM/plotxct.inp +%%DATADIR%%/testsuite/GaAs-EPM/plotxct_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/sig_COHSEX.inp +%%DATADIR%%/testsuite/GaAs-EPM/sig_COHSEX_offdiag_spinor.inp +%%DATADIR%%/testsuite/GaAs-EPM/sig_COHSEX_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/sig_GPP.inp +%%DATADIR%%/testsuite/GaAs-EPM/sig_GPP_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/sig_HF.inp +%%DATADIR%%/testsuite/GaAs-EPM/sig_HF_spinor.inp %%DATADIR%%/testsuite/GaAs-EPM/sig_ff.inp +%%DATADIR%%/testsuite/GaAs-EPM/sig_ff_spinor.inp +%%DATADIR%%/testsuite/GaAs-EPM/vxc_spinor.pl %%DATADIR%%/testsuite/Graphene/CD.input %%DATADIR%%/testsuite/Graphene/C_POT.DAT.gz %%DATADIR%%/testsuite/Graphene/Graphene.test %%DATADIR%%/testsuite/Graphene/Graphene_3D.test -%%DATADIR%%/testsuite/Graphene/PARATEC_graphene.tgz +%%DATADIR%%/testsuite/Graphene/PARATEC_graphene.tar.xz %%DATADIR%%/testsuite/Graphene/WFN_co.input %%DATADIR%%/testsuite/Graphene/WFN_fi.input %%DATADIR%%/testsuite/Graphene/absorption.inp @@ -196,6 +230,8 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/Si-EPM/Si.nnkp %%DATADIR%%/testsuite/Si-EPM/Si.test %%DATADIR%%/testsuite/Si-EPM/Si_cplx_spin.test +%%DATADIR%%/testsuite/Si-EPM/Si_hdf5.test +%%DATADIR%%/testsuite/Si-EPM/Si_hdf5_cplx_spin.test %%DATADIR%%/testsuite/Si-EPM/WFN.in %%DATADIR%%/testsuite/Si-EPM/WFN_co.in %%DATADIR%%/testsuite/Si-EPM/WFN_fi.in @@ -277,6 +313,7 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/Si-Wire-EPM/kgrid_WFN_fi.in %%DATADIR%%/testsuite/Si-Wire-EPM/kgrid_WFNq.in %%DATADIR%%/testsuite/Si-Wire-EPM/plotxct.inp +%%DATADIR%%/testsuite/Si-Wire-EPM/sig_COHSEX.inp %%DATADIR%%/testsuite/Si-Wire-EPM/sig_GPP.inp %%DATADIR%%/testsuite/Si-Wire-EPM/sig_GPP_avg.inp %%DATADIR%%/testsuite/Si-Wire-EPM/sig_GPP_ca.inp @@ -286,7 +323,7 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/Si2-SAPO/sapo.inp %%DATADIR%%/testsuite/Si2-SAPO/vkb.complex %%DATADIR%%/testsuite/Si2-SAPO/vsc.real -%%DATADIR%%/testsuite/Si2-SAPO/wfns.tgz +%%DATADIR%%/testsuite/Si2-SAPO/wfns.tar.xz %%DATADIR%%/testsuite/Silane-PARATEC/DFT_inputs.tar.gz %%DATADIR%%/testsuite/Silane-PARATEC/OUT_WFNq %%DATADIR%%/testsuite/Silane-PARATEC/OUT_paratec @@ -310,6 +347,8 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/buildbot_query.pl %%DATADIR%%/testsuite/comet.scr %%DATADIR%%/testsuite/cori1.scr +%%DATADIR%%/testsuite/cori2.scr +%%DATADIR%%/testsuite/cori2_haswell.scr %%DATADIR%%/testsuite/cruller.scr %%DATADIR%%/testsuite/edison.scr %%DATADIR%%/testsuite/fix_testsuite.py @@ -325,6 +364,29 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/nanaimo.scr %%DATADIR%%/testsuite/nano.scr %%DATADIR%%/testsuite/no_hires.sh +%%DATADIR%%/testsuite/parabands/Si-force-spin/Si-force-spin.test +%%DATADIR%%/testsuite/parabands/Si-force-spin/Si-force-spin.test.mako +%%DATADIR%%/testsuite/parabands/Si-force-spin/Si-force-spin.tgz +%%DATADIR%%/testsuite/parabands/Si-force-spin/WFN_ref_no_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Si-force-spin/WFN_ref_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Si-force-spin/data.tgz +%%DATADIR%%/testsuite/parabands/Si-force-spin/parabands.inp +%%DATADIR%%/testsuite/parabands/Si-force-spin/repack.sh +%%DATADIR%%/testsuite/parabands/Zn2O2/WFN_ref_no_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Zn2O2/WFN_ref_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Zn2O2/Zn2O2.tgz +%%DATADIR%%/testsuite/parabands/Zn2O2/Zn2O2_pb.test +%%DATADIR%%/testsuite/parabands/Zn2O2/Zn2O2_pb.test.mako +%%DATADIR%%/testsuite/parabands/Zn2O2/data.tgz +%%DATADIR%%/testsuite/parabands/Zn2O2/parabands.inp +%%DATADIR%%/testsuite/parabands/Zn2O2/repack.sh +%%DATADIR%%/testsuite/parabands/benzothiazole/WFN_ref.h5 +%%DATADIR%%/testsuite/parabands/benzothiazole/benzothiazole.tgz +%%DATADIR%%/testsuite/parabands/benzothiazole/benzothiazole_pb.test +%%DATADIR%%/testsuite/parabands/benzothiazole/benzothiazole_pb.test.mako +%%DATADIR%%/testsuite/parabands/benzothiazole/data.tgz +%%DATADIR%%/testsuite/parabands/benzothiazole/parabands.inp +%%DATADIR%%/testsuite/parabands/benzothiazole/repack.sh %%DATADIR%%/testsuite/queenbee.scr %%DATADIR%%/testsuite/queue_monitor.pl %%DATADIR%%/testsuite/run_regression_test.pl @@ -332,8 +394,9 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/singularity.scr %%DATADIR%%/testsuite/stampede.scr %%DATADIR%%/testsuite/stampede2.scr +%%DATADIR%%/testsuite/stampede2_skylake.scr +%%DATADIR%%/testsuite/summarize_tests.py %%DATADIR%%/testsuite/titan.scr %%DATADIR%%/testsuite/toggle_tests.py %%DATADIR%%/testsuite/vulcan.scr %%DATADIR%%/testsuite/yuva.scr -%%PORTDOCS%%%%DOCSDIR%%/manual.html