git: 4e2408035bed - main - science/dftbplus: Update 22.1 → 22.2

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Sun, 04 Jun 2023 20:30:57 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=4e2408035bed08665c027a411f052a0a0b13e036

commit 4e2408035bed08665c027a411f052a0a0b13e036
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2023-06-04 20:22:55 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2023-06-04 20:30:53 +0000

    science/dftbplus: Update 22.1 → 22.2
    
    Reported by:    portscout
---
 science/dftbplus/Makefile  | 21 +++++++++++----------
 science/dftbplus/distinfo  |  8 +++-----
 science/dftbplus/pkg-plist | 25 +++++++++++++------------
 3 files changed, 27 insertions(+), 27 deletions(-)

diff --git a/science/dftbplus/Makefile b/science/dftbplus/Makefile
index bdd6c90e99ab..d2b29c52e03f 100644
--- a/science/dftbplus/Makefile
+++ b/science/dftbplus/Makefile
@@ -1,6 +1,5 @@
 PORTNAME=	dftbplus
-DISTVERSION=	22.1
-PORTREVISION=	2
+DISTVERSION=	22.2
 CATEGORIES=	science
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -40,16 +39,16 @@ BINARY_ALIAS=	git=false
 CMAKE_ON=	BLAS_DETECTION BUILD_SHARED_LIBS WITH_API ENABLE_DYNAMIC_LOADING
 CMAKE_ARGS=	-DLAPACK_LIBRARY=lapack -DSCALAPACK_LIBRARY=scalapack
 
-BINARY_ALIAS=		python=${PYTHON_CMD} python3=${PYTHON_CMD}
+BINARY_ALIAS=		git=false python=${PYTHON_CMD} python3=${PYTHON_CMD}
 
-OPTIONS_DEFINE=		ARPACK CHIMES DFTD3 MBD MPI PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list
-OPTIONS_DEFAULT=	CHIMES DFTD3 MBD MPI PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE
+OPTIONS_DEFINE=		ARPACK CHIMES DFTD3 MBD MPIX PLUMED POISSON PYTHON SOCKETS TBLITE TRANSPORT # see config.cmake for a complete list
+OPTIONS_DEFAULT=	CHIMES DFTD3 MBD MPIX PLUMED POISSON TRANSPORT SOCKETS # PYTHON TBLITE
 OPTIONS_SUB=		yes
 
 ARPACK_DESC=		Build with ARPACK for large eigenvalue problems
 ARPACK_CMAKE_BOOL=	WITH_ARPACK
 ARPACK_LIB_DEPENDS=	libarpack.so:math/arpack-ng
-ARPACK_PREVENTS=	MPI # ARPACK is only used in a single-core application
+ARPACK_PREVENTS=	MPIX # ARPACK is only used in a single-core application
 
 CHIMES_DESC=		Build with ChIMES
 CHIMES_CMAKE_BOOL=	WITH_CHIMES
@@ -66,12 +65,14 @@ MBD_DESC=		Build with many-body-dispersion support
 MBD_CMAKE_BOOL=		WITH_MBD
 MBD_LIB_DEPENDS=	libmbd.so:science/libmbd
 
-MPI_CMAKE_BOOL=		WITH_MPI
-MPI_LIB_DEPENDS=	libmpich.so:net/mpich \
+MPIX_DESC=		MPI (Message Passing Interface) support # the MPI option name causes failure in MPI_USES=mpi:openmpi
+MPIX_CMAKE_BOOL=	WITH_MPI
+MPIX_USES=		mpi:openmpi
+MPIX_LIB_DEPENDS=	libmpich.so:net/mpich \
 			libmpifx.so:net/mpifx \
 			libscalapack.so:math/scalapack \
 			libscalapackfx.so:math/scalapackfx
-MPI_LDFLAGS=		${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so
+MPIX_LDFLAGS=		${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpifort.so ${LOCALBASE}/lib/libmpi.so
 
 PLUMED_DESC=		Do metadynamics via the PLUMED2 library
 PLUMED_CMAKE_BOOL=	WITH_PLUMED
@@ -90,7 +91,7 @@ SOCKETS_BINARY_ALIAS=	gcc=${CC}
 
 TBLITE_DESC=		Include xTB support via tblite
 TBLITE_CMAKE_BOOL=	WITH_TBLITE
-TBLITE_BROKEN=		Fails to build, see https://github.com/dftbplus/dftbplus/issues/1041
+TBLITE_BROKEN=		fails to build, see https://github.com/dftbplus/dftbplus/issues/1041
 
 TRANSPORT_DESC=		Transport via libNEGF
 TRANSPORT_CMAKE_BOOL=	WITH_TRANSPORT
diff --git a/science/dftbplus/distinfo b/science/dftbplus/distinfo
index 176d57ee71d4..967a8ad38d9f 100644
--- a/science/dftbplus/distinfo
+++ b/science/dftbplus/distinfo
@@ -1,6 +1,6 @@
-TIMESTAMP = 1653543614
-SHA256 (dftbplus-dftbplus-22.1_GH0.tar.gz) = f0fc9a076aa2d7be03c31a3a845d8151fc0cc0b1d421e11c37044f78a42abb33
-SIZE (dftbplus-dftbplus-22.1_GH0.tar.gz) = 5255561
+TIMESTAMP = 1685904291
+SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df
+SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024
 SHA256 (aradi-fytest-94e05ac_GH0.tar.gz) = f29e91bb0a002ded95108091d4b2d20d99a6c4e465e068b1ec24252e1b4e4141
 SIZE (aradi-fytest-94e05ac_GH0.tar.gz) = 16503
 SHA256 (dftbplus-testparams-cd7536f_GH0.tar.gz) = 73bfe7b631afa5fbedeb534228afe0f210cb44fdf48d916b66c7ba40d6327ca3
@@ -9,5 +9,3 @@ SHA256 (dftd4-dftd4-1189af7_GH0.tar.gz) = 091e42c2eac683f0d05ae27afc4ec3e178e281
 SIZE (dftd4-dftd4-1189af7_GH0.tar.gz) = 221077
 SHA256 (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 5b898662131b6a5b976fd45138a6cc2eb87a83c90188bb77823d4014f30f8f57
 SIZE (grimme-lab-gbsa-parameters-6836c4d_GH0.tar.gz) = 57824
-SHA256 (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = ac510ddb54031ddc6cc02db2250957d2cca7d3c9d5abf42bdd4c141865e8584a
-SIZE (rk-lindsey-chimes_calculator-98e3653_GH0.tar.gz) = 1184959
diff --git a/science/dftbplus/pkg-plist b/science/dftbplus/pkg-plist
index ced26efedcdf..7a79fa133d70 100644
--- a/science/dftbplus/pkg-plist
+++ b/science/dftbplus/pkg-plist
@@ -21,7 +21,7 @@ include/dftbplus/modfiles/dftbp_common_accuracy.mod
 include/dftbplus/modfiles/dftbp_common_assert.mod
 include/dftbplus/modfiles/dftbp_common_atomicmass.mod
 include/dftbplus/modfiles/dftbp_common_atomicrad.mod
-%%MPI%%include/dftbplus/modfiles/dftbp_common_blacsenv.mod
+%%MPIX%%include/dftbplus/modfiles/dftbp_common_blacsenv.mod
 include/dftbplus/modfiles/dftbp_common_coherence.mod
 include/dftbplus/modfiles/dftbp_common_constants.mod
 include/dftbplus/modfiles/dftbp_common_environment.mod
@@ -30,7 +30,7 @@ include/dftbplus/modfiles/dftbp_common_filesystem.mod
 include/dftbplus/modfiles/dftbp_common_globalenv.mod
 include/dftbplus/modfiles/dftbp_common_hamiltoniantypes.mod
 include/dftbplus/modfiles/dftbp_common_memman.mod
-%%MPI%%include/dftbplus/modfiles/dftbp_common_mpienv.mod
+%%MPIX%%include/dftbplus/modfiles/dftbp_common_mpienv.mod
 include/dftbplus/modfiles/dftbp_common_optarg.mod
 include/dftbplus/modfiles/dftbp_common_schedule.mod
 include/dftbplus/modfiles/dftbp_common_status.mod
@@ -171,6 +171,7 @@ include/dftbplus/modfiles/dftbp_io_hsdutils2.mod
 include/dftbplus/modfiles/dftbp_io_indexselection.mod
 include/dftbplus/modfiles/dftbp_io_intrinsicpr.mod
 %%SOCKETS%%include/dftbplus/modfiles/dftbp_io_ipisocket.mod
+include/dftbplus/modfiles/dftbp_io_linereader.mod
 include/dftbplus/modfiles/dftbp_io_logger.mod
 include/dftbplus/modfiles/dftbp_io_message.mod
 include/dftbplus/modfiles/dftbp_io_taggedoutput.mod
@@ -215,15 +216,15 @@ include/dftbplus/modfiles/dftbp_mixer_diismixer.mod
 include/dftbplus/modfiles/dftbp_mixer_mixer.mod
 include/dftbplus/modfiles/dftbp_mixer_simplemixer.mod
 include/dftbplus/modfiles/dftbp_mmapi.mod
-include/dftbplus/modfiles/dftbp_poisson_bulkpot.mod
-include/dftbplus/modfiles/dftbp_poisson_fancybc.mod
-include/dftbplus/modfiles/dftbp_poisson_gallocation.mod
-include/dftbplus/modfiles/dftbp_poisson_gewald.mod
-include/dftbplus/modfiles/dftbp_poisson_mpi_poisson.mod
-include/dftbplus/modfiles/dftbp_poisson_parameters.mod
-include/dftbplus/modfiles/dftbp_poisson_parcheck.mod
-include/dftbplus/modfiles/dftbp_poisson_poisson.mod
-include/dftbplus/modfiles/dftbp_poisson_structure.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_bulkpot.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_fancybc.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_gallocation.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_gewald.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_mpi_poisson.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_parameters.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_parcheck.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_poisson.mod
+%%POISSON%%include/dftbplus/modfiles/dftbp_poisson_structure.mod
 include/dftbplus/modfiles/dftbp_reks_reks.mod
 include/dftbplus/modfiles/dftbp_reks_rekscommon.mod
 include/dftbplus/modfiles/dftbp_reks_rekscpeqn.mod
@@ -324,5 +325,5 @@ lib/cmake/dftbplus/dftbplus-config.cmake
 lib/cmake/dftbplus/dftbplus-targets-%%CMAKE_BUILD_TYPE%%.cmake
 lib/cmake/dftbplus/dftbplus-targets.cmake
 lib/libdftbplus.so
-lib/libmudpack.so
+%%POISSON%%lib/libmudpack.so
 libdata/pkgconfig/dftbplus.pc