Date: Sat, 15 Jun 2024 09:12:54 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: 6f171cba1f92 - main - science/berkeleygw: update 3.0.1 =?utf-8?Q?=E2=86=92?= 4.0 Message-ID: <202406150912.45F9Csrj092183@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=6f171cba1f92ff70d8582fc4c891a275b43c374a commit 6f171cba1f92ff70d8582fc4c891a275b43c374a Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2024-06-15 04:34:31 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2024-06-15 09:12:39 +0000 science/berkeleygw: update 3.0.1 → 4.0 --- science/berkeleygw/Makefile | 9 ++++---- science/berkeleygw/distinfo | 6 ++--- science/berkeleygw/pkg-plist | 53 +++++++++++++++++++++++++++++++++++--------- 3 files changed, 50 insertions(+), 18 deletions(-) diff --git a/science/berkeleygw/Makefile b/science/berkeleygw/Makefile index f0293e380563..c8bcdc512797 100644 --- a/science/berkeleygw/Makefile +++ b/science/berkeleygw/Makefile @@ -1,9 +1,8 @@ PORTNAME= BerkeleyGW -DISTVERSION= 3.0.1 -PORTREVISION= 2 +DISTVERSION= 4.0 CATEGORIES= science -MASTER_SITES= https://berkeley.box.com/shared/static/ -DISTFILES= m1dgnhiemo47lhxczrn6si71bwxoxor8.gz +MASTER_SITES= https://app.box.com/shared/static/ +DISTFILES= 22edl07muvhfnd900tnctsjjftbtcqc4.gz MAINTAINER= yuri@FreeBSD.org COMMENT= Scientific program aimed at the ab initio virtual experimentation @@ -44,6 +43,8 @@ post-patch: @${LN} -s ${WRKSRC}/config/generic.serial.freebsd.mk ${WRKSRC}/arch.mk @${LN} -s ${WRKSRC}/flavor_real.mk ${WRKSRC}/flavor.mk @${FIND} ${WRKSRC} -name "script*" -o -name "*.scr" | ${XARGS} ${REINPLACE_CMD} -i '' 's|#! */bin/bash.*|#!/bin/sh|' + # fix bad shebang + @${REINPLACE_CMD} -e 's|^#!/.*|#!${PYTHON_CMD}|' ${WRKSRC}/Sigma/unfold_sigma.py post-install: @${STRIP_CMD} ${STAGEDIR}${PREFIX}/bin/*.x diff --git a/science/berkeleygw/distinfo b/science/berkeleygw/distinfo index a7357949e16c..998b438ef04b 100644 --- a/science/berkeleygw/distinfo +++ b/science/berkeleygw/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1653108006 -SHA256 (m1dgnhiemo47lhxczrn6si71bwxoxor8.gz) = 7d8c2cc1ee679afb48efbdd676689d4d537226b50e13a049dbcb052aaaf3654f -SIZE (m1dgnhiemo47lhxczrn6si71bwxoxor8.gz) = 63370642 +TIMESTAMP = 1718407729 +SHA256 (22edl07muvhfnd900tnctsjjftbtcqc4.gz) = 1a85b03b83b339056f65124bfa96832ca61152236d9bb1cb372e3040fc686a49 +SIZE (22edl07muvhfnd900tnctsjjftbtcqc4.gz) = 80715740 diff --git a/science/berkeleygw/pkg-plist b/science/berkeleygw/pkg-plist index cce9a53853be..b1733bf7a052 100644 --- a/science/berkeleygw/pkg-plist +++ b/science/berkeleygw/pkg-plist @@ -11,7 +11,6 @@ bin/bsemat_check.real.x bin/bsemat_hdf5_upgrade.py bin/check_eig.x bin/common.py -bin/compare_wfns.py bin/convert.py bin/data-file2gsphere.py bin/data-file2kgrid.py @@ -28,6 +27,7 @@ bin/epsmat_merge.real.x bin/epsomega.real.x bin/eqp.py bin/eqp_convert.x +bin/extract_patch.py bin/fix_occ.x bin/getbox.x bin/gsphere.py @@ -39,7 +39,6 @@ bin/kptlist.pl bin/link.py bin/matrix.py bin/matter.py -bin/merge_spin.py bin/mf_convert.x bin/mf_convert_wrapper.sh bin/nonlinearoptics.real.x @@ -61,12 +60,14 @@ bin/siesta2bgw.real.x bin/sig2wan.x bin/sigma.real.x bin/split_spin.real.x +bin/split_up_dft_kpts.py bin/split_up_epsilon_pts.py bin/split_up_sigma_pts.py bin/sum_degenerate_excitons.py bin/summarize_eigenvectors.real.x bin/surface.x bin/test_evecs.real.x +bin/unfold_sigma.py bin/update_bse.py bin/volume.py bin/wfn_dotproduct.x @@ -152,7 +153,9 @@ 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_primme.inp %%DATADIR%%/testsuite/GaAs-EPM/absorption_spinor.inp +%%DATADIR%%/testsuite/GaAs-EPM/absorption_spinor_primme.inp %%DATADIR%%/testsuite/GaAs-EPM/absp_haydock.inp %%DATADIR%%/testsuite/GaAs-EPM/absp_mom.inp %%DATADIR%%/testsuite/GaAs-EPM/absp_mom_ca.inp @@ -223,6 +226,12 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/Graphene/kgrid.in %%DATADIR%%/testsuite/Graphene/sigma.inp %%DATADIR%%/testsuite/Makefile +%%DATADIR%%/testsuite/Na_smearing/Na_smearing.test +%%DATADIR%%/testsuite/Na_smearing/epsilon_smearing.inp +%%DATADIR%%/testsuite/Na_smearing/epsilon_smearing_subspace.inp +%%DATADIR%%/testsuite/Na_smearing/jdftx_Na.tar.xz +%%DATADIR%%/testsuite/Na_smearing/sigma_smearing.inp +%%DATADIR%%/testsuite/Na_smearing/sigma_smearing_subspace.inp %%DATADIR%%/testsuite/Phonon/abi2bgw_gkq.in %%DATADIR%%/testsuite/Phonon/odat_GKK.nc %%DATADIR%%/testsuite/Phonon/phonon.test @@ -284,7 +293,6 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/Si-EPM/sig_cd.inp %%DATADIR%%/testsuite/Si-EPM/sig_ff.inp %%DATADIR%%/testsuite/Si-EPM_subspace/Si_subspace.test -%%DATADIR%%/testsuite/Si-EPM_subspace/Si_subspace_cplx.test %%DATADIR%%/testsuite/Si-EPM_subspace/Si_subspace_cplx_spin.test %%DATADIR%%/testsuite/Si-EPM_subspace/WFN.in %%DATADIR%%/testsuite/Si-EPM_subspace/WFN_co.in @@ -343,27 +351,42 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/Silane-PARATEC/sig_GPP.inp %%DATADIR%%/testsuite/Silane-PARATEC/sig_GPP_core_excl.inp %%DATADIR%%/testsuite/Silane-PARATEC/vxc.dat +%%DATADIR%%/testsuite/aurora.scr %%DATADIR%%/testsuite/babbage.scr %%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 +%%DATADIR%%/testsuite/frontera_tacc.scr +%%DATADIR%%/testsuite/frontier.scr +%%DATADIR%%/testsuite/haswell.nersc.gov.scr %%DATADIR%%/testsuite/hbar.scr %%DATADIR%%/testsuite/hodduk.scr -%%DATADIR%%/testsuite/hopper.scr %%DATADIR%%/testsuite/interactive_hbar.sh %%DATADIR%%/testsuite/interactive_lr_nano.sh +%%DATADIR%%/testsuite/knl.nersc.gov.scr %%DATADIR%%/testsuite/lawrencium.scr -%%DATADIR%%/testsuite/lonestar.scr %%DATADIR%%/testsuite/make_complex_test.sh %%DATADIR%%/testsuite/mira.scr %%DATADIR%%/testsuite/nanaimo.scr %%DATADIR%%/testsuite/nano.scr %%DATADIR%%/testsuite/no_hires.sh +%%DATADIR%%/testsuite/parabands/Al-NW-spin/Al-NW.test +%%DATADIR%%/testsuite/parabands/Al-NW-spin/Al-NW.test.mako +%%DATADIR%%/testsuite/parabands/Al-NW-spin/Al-NW.tgz +%%DATADIR%%/testsuite/parabands/Al-NW-spin/WFN_ref_no_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Al-NW-spin/WFN_ref_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Al-NW-spin/data.tgz +%%DATADIR%%/testsuite/parabands/Al-NW-spin/parabands.inp +%%DATADIR%%/testsuite/parabands/Al-NW-spin/repack.sh +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/Al-NW.test +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/Al-NW.test.mako +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/Al-NW.tgz +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/WFN_ref_no_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/WFN_ref_pseudobands.h5 +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/data.tgz +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/parabands.inp +%%DATADIR%%/testsuite/parabands/Al-NW-spinor/repack.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 @@ -374,6 +397,7 @@ lib/libBGW_wfn.a %%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/WFN_ref_pseudobands_100nb.h5 %%DATADIR%%/testsuite/parabands/Zn2O2/Zn2O2.tgz %%DATADIR%%/testsuite/parabands/Zn2O2/Zn2O2_pb.test %%DATADIR%%/testsuite/parabands/Zn2O2/Zn2O2_pb.test.mako @@ -387,7 +411,15 @@ lib/libBGW_wfn.a %%DATADIR%%/testsuite/parabands/benzothiazole/data.tgz %%DATADIR%%/testsuite/parabands/benzothiazole/parabands.inp %%DATADIR%%/testsuite/parabands/benzothiazole/repack.sh -%%DATADIR%%/testsuite/queenbee.scr +%%DATADIR%%/testsuite/parabands/gen_test.py +%%DATADIR%%/testsuite/parabands/make_all.sh +%%DATADIR%%/testsuite/patched_sampling/QE_Si.tar.gz +%%DATADIR%%/testsuite/patched_sampling/Si_patched_sampling.test +%%DATADIR%%/testsuite/patched_sampling/absorption.inp +%%DATADIR%%/testsuite/patched_sampling/epsilon.inp +%%DATADIR%%/testsuite/patched_sampling/kernel.inp +%%DATADIR%%/testsuite/patched_sampling/sigma.inp +%%DATADIR%%/testsuite/perlmutter.scr %%DATADIR%%/testsuite/queue_monitor.pl %%DATADIR%%/testsuite/run_regression_test.pl %%DATADIR%%/testsuite/run_testsuite.sh @@ -396,7 +428,6 @@ lib/libBGW_wfn.a %%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
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