science/berkeleygw: update 3.0.1 → 4.0

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