git: 3e214ab380e8 - main - science/lammps: Update 29Sep2021 -> 7Jan2022

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Tue, 25 Jan 2022 17:52:35 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=3e214ab380e80dafef41db2e697e63fd0646532a

commit 3e214ab380e80dafef41db2e697e63fd0646532a
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-01-25 17:51:59 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-01-25 17:52:27 +0000

    science/lammps: Update 29Sep2021 -> 7Jan2022
---
 science/lammps/Makefile  | 18 ++++++++++++++----
 science/lammps/distinfo  |  6 +++---
 science/lammps/pkg-plist | 10 ++++++----
 3 files changed, 23 insertions(+), 11 deletions(-)

diff --git a/science/lammps/Makefile b/science/lammps/Makefile
index ed4ec425dd7f..4d3ddd9d7c80 100644
--- a/science/lammps/Makefile
+++ b/science/lammps/Makefile
@@ -16,21 +16,24 @@ LIB_DEPENDS=	libevent.so:devel/libevent \
 		libhwloc.so:devel/hwloc2 \
 		libnghttp2.so:www/libnghttp2 \
 		libpciaccess.so:devel/libpciaccess \
-		libssh2.so:security/libssh2
+		libssh2.so:security/libssh2 \
+		libzstd.so:archivers/zstd
 
-USES=		blaslapack:openblas cmake:noninja compiler:c++11-lang eigen:3 fortran gnome localbase:ldflags shebangfix
+USES=		blaslapack:openblas cmake:noninja compiler:c++14-lang eigen:3 fortran gnome localbase:ldflags python:build shebangfix
 USE_GNOME=	libxml2
 USE_LDCONFIG=	yes
+USE_PYTHON=	cython
 
 USE_GITHUB=	yes
-GH_TAGNAME=	stable_29Sep2021
+GH_TAGNAME=	patch_7Jan2022
 
 SHEBANG_GLOB=	*.sh *.bash
 SHEBANG_FILES=	lib/kokkos/bin/nvcc_wrapper
 
 CMAKE_ON=	BUILD_SHARED_LIBS
 CMAKE_SOURCE_PATH=	${WRKSRC}/cmake
-CMAKE_ARGS=	-DBLA_VENDOR:STRING="OpenBLAS" ${CMAKE_ARGS_${CHOSEN_COMPILER_TYPE}}
+CMAKE_ARGS=	-DBLA_VENDOR:STRING="OpenBLAS" ${CMAKE_ARGS_${CHOSEN_COMPILER_TYPE}} \
+		-DFREEBSD_PYTHON_VER=${PYTHON_VER}
 CMAKE_ARGS_gcc=	-DBUILD_OMP:BOOL=false
 
 # enable packages (for a complete list see STANDARD_PACKAGES in cmake/CMakeLists.txt)
@@ -125,7 +128,14 @@ CMAKE_ARGS+=	-DBUILD_OMP:BOOL=true
 .endif
 
 post-patch:
+	# adjust SHELL in Makefile
 	@${REINPLACE_CMD} 's|SHELL = /bin/bash|SHELL = ${LOCALBASE}/bin/bash|' ${WRKSRC}/src/Makefile
+	# fix python version, also see https://github.com/lammps/lammps/issues/3098, https://github.com/lammps/lammps/issues/3099
+	@${FIND} ${WRKSRC} -name "CMakeLists.txt" -o -name "*.cmake" | ${XARGS} ${REINPLACE_CMD} -e ' \
+		s|find_package(Python |find_package(Python $${FREEBSD_PYTHON_VER} EXACT |; \
+		s|find_package(Python3 3.6 |find_package(Python3 |; \
+		s|find_package(Python3 |find_package(Python3 $${FREEBSD_PYTHON_VER} EXACT | \
+		'
 
 post-patch-FFMPEG-off:
 	@${REINPLACE_CMD} 's|find_program(FFMPEG_EXECUTABLE|#&|' ${WRKSRC}/cmake/CMakeLists.txt
diff --git a/science/lammps/distinfo b/science/lammps/distinfo
index 7a40e3fcc9a2..2725cf434b06 100644
--- a/science/lammps/distinfo
+++ b/science/lammps/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1632986703
-SHA256 (lammps-lammps-2021.09.29-stable_29Sep2021_GH0.tar.gz) = 2dff656cb21fd9a6d46c818741c99d400cfb1b12102604844663b655fb2f893d
-SIZE (lammps-lammps-2021.09.29-stable_29Sep2021_GH0.tar.gz) = 121301656
+TIMESTAMP = 1643126318
+SHA256 (lammps-lammps-2022.01.7-patch_7Jan2022_GH0.tar.gz) = fbf6c6814968ae0d772d7b6783079ff4f249a8faeceb39992c344969e9f1edbb
+SIZE (lammps-lammps-2022.01.7-patch_7Jan2022_GH0.tar.gz) = 121770953
diff --git a/science/lammps/pkg-plist b/science/lammps/pkg-plist
index 9cddad1c8dd2..433033605f3d 100644
--- a/science/lammps/pkg-plist
+++ b/science/lammps/pkg-plist
@@ -140,8 +140,8 @@ man/man1/lmp.1.gz
 %%DATADIR%%/potentials/Li_Zuo_JPCA2020.snapcoeff
 %%DATADIR%%/potentials/Li_Zuo_JPCA2020.snapparam
 %%DATADIR%%/potentials/MOH.nb3b.harmonic
-%%DATADIR%%/potentials/Mg_mm.eam.fs
 %%DATADIR%%/potentials/MgAl.rann
+%%DATADIR%%/potentials/Mg_mm.eam.fs
 %%DATADIR%%/potentials/Mo5.2.mgpt.README
 %%DATADIR%%/potentials/Mo5.2.mgpt.parmin
 %%DATADIR%%/potentials/Mo5.2.mgpt.potin
@@ -156,10 +156,10 @@ man/man1/lmp.1.gz
 %%DATADIR%%/potentials/Mo_Zuo_JPCA2020.snapparam
 %%DATADIR%%/potentials/Ni.adp
 %%DATADIR%%/potentials/Ni.meam
-%%DATADIR%%/potentials/Ni_Mo.mliap.descriptor
-%%DATADIR%%/potentials/Ni_Mo.mliap.model
 %%DATADIR%%/potentials/NiAlH_jea.eam.alloy
 %%DATADIR%%/potentials/NiAlH_jea.eam.fs
+%%DATADIR%%/potentials/Ni_Mo.mliap.descriptor
+%%DATADIR%%/potentials/Ni_Mo.mliap.model
 %%DATADIR%%/potentials/Ni_Zuo_JPCA2020.quadratic.snap
 %%DATADIR%%/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff
 %%DATADIR%%/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam
@@ -190,11 +190,11 @@ man/man1/lmp.1.gz
 %%DATADIR%%/potentials/SiC.tersoff.zbl
 %%DATADIR%%/potentials/SiC.vashishta
 %%DATADIR%%/potentials/SiCGe.tersoff
-%%DATADIR%%/potentials/SiGeH.sw.quip
 %%DATADIR%%/potentials/SiC_1989.tersoff
 %%DATADIR%%/potentials/SiC_1990.tersoff
 %%DATADIR%%/potentials/SiC_1994.tersoff
 %%DATADIR%%/potentials/SiC_Erhart-Albe.tersoff
+%%DATADIR%%/potentials/SiGeH.sw.quip
 %%DATADIR%%/potentials/SiO.1990.vashishta
 %%DATADIR%%/potentials/SiO.1994.vashishta
 %%DATADIR%%/potentials/SiO.1997.vashishta
@@ -251,6 +251,7 @@ man/man1/lmp.1.gz
 %%DATADIR%%/potentials/Zn.rann
 %%DATADIR%%/potentials/Zr.rann
 %%DATADIR%%/potentials/Zr_mm.eam.fs
+%%DATADIR%%/potentials/acks2_ff.water
 %%DATADIR%%/potentials/charmm22.cmap
 %%DATADIR%%/potentials/charmm36.cmap
 %%DATADIR%%/potentials/ci-reaxFF_ZBL.dat
@@ -274,3 +275,4 @@ man/man1/lmp.1.gz
 %%DATADIR%%/potentials/ffield.smtbq.TiO2
 %%DATADIR%%/potentials/lib.comb3
 %%DATADIR%%/potentials/library.meam
+%%DATADIR%%/potentials/tmd.sw.mod