git: fc03b499c6b5 - main - science/lammps: Update patch_2Jul2021 -> stable_29Sep2021

[Yuri Victorovich]

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=fc03b499c6b50bccdded11d2d0b5593793ab530d

commit fc03b499c6b50bccdded11d2d0b5593793ab530d
Author:     Yuri Victorovich <yuri at FreeBSD.org>
AuthorDate: 2021-09-30 17:27:18 +0000
Commit:     Yuri Victorovich <yuri at FreeBSD.org>
CommitDate: 2021-09-30 17:30:10 +0000

    science/lammps: Update patch_2Jul2021 -> stable_29Sep2021
    
    Reported by:    upstream notification
---
 science/lammps/Makefile  | 36 ++++++++++++++++++++++--------------
 science/lammps/distinfo  |  6 +++---
 science/lammps/pkg-plist |  1 +
 3 files changed, 26 insertions(+), 17 deletions(-)

diff --git a/science/lammps/Makefile b/science/lammps/Makefile
index 724a9595522f..ed4ec425dd7f 100644
--- a/science/lammps/Makefile
+++ b/science/lammps/Makefile
@@ -11,12 +11,19 @@ LICENSE_FILE=	${WRKSRC}/LICENSE
 BROKEN_i386=	undefined reference to `__atomic_load'
 CONFLICTS_BUILD=	ga mpich mpich2 # conflicts with include/error.h from ga, already fixed in the head
 
-LIB_DEPENDS=	libfftw3.so:math/fftw3
+LIB_DEPENDS=	libevent.so:devel/libevent \
+		libfftw3.so:math/fftw3 \
+		libhwloc.so:devel/hwloc2 \
+		libnghttp2.so:www/libnghttp2 \
+		libpciaccess.so:devel/libpciaccess \
+		libssh2.so:security/libssh2
+
+USES=		blaslapack:openblas cmake:noninja compiler:c++11-lang eigen:3 fortran gnome localbase:ldflags shebangfix
+USE_GNOME=	libxml2
+USE_LDCONFIG=	yes
 
-USES=		blaslapack:openblas cmake:noninja compiler:c++11-lang eigen:3 fortran localbase:ldflags shebangfix
 USE_GITHUB=	yes
-GH_TAGNAME=	patch_2Jul2021
-USE_LDCONFIG=	yes
+GH_TAGNAME=	stable_29Sep2021
 
 SHEBANG_GLOB=	*.sh *.bash
 SHEBANG_FILES=	lib/kokkos/bin/nvcc_wrapper
@@ -27,16 +34,17 @@ CMAKE_ARGS=	-DBLA_VENDOR:STRING="OpenBLAS" ${CMAKE_ARGS_${CHOSEN_COMPILER_TYPE}}
 CMAKE_ARGS_gcc=	-DBUILD_OMP:BOOL=false
 
 # enable packages (for a complete list see STANDARD_PACKAGES in cmake/CMakeLists.txt)
-CMAKE_ON+=	PKG_ASPHERE PKG_BODY PKG_CLASS2 PKG_COLLOID PKG_COMPRESS PKG_DIPOLE
-CMAKE_ON+=	PKG_GRANULAR PKG_KSPACE PKG_MANYBODY PKG_MC PKG_MESSAGE PKG_MISC PKG_MOLECULE PKG_PERI PKG_POEMS PKG_QEQ
-CMAKE_ON+=	PKG_REPLICA PKG_RIGID PKG_SHOCK PKG_SPIN PKG_SNAP PKG_SRD
-CMAKE_ON+=	PKG_USER-ATC PKG_USER-AWPMD PKG_USER-BOCS PKG_USER-CGDNA PKG_USER-MESODPD PKG_USER-CGSDK PKG_USER-COLVARS
-CMAKE_ON+=	PKG_USER-DIFFRACTION PKG_USER-DPD PKG_USER-DRUDE PKG_USER-EFF PKG_USER-FEP
-CMAKE_ON+=	PKG_USER-MANIFOLD PKG_USER-MEAMC PKG_USER-MGPT PKG_USER-MISC PKG_USER-MOFFF PKG_USER-MOLFILE
-CMAKE_ON+=	PKG_USER-PHONON PKG_USER-PTM PKG_USER-QTB PKG_USER-REACTION
-CMAKE_ON+=	PKG_USER-REAXC PKG_USER-SDPD PKG_USER-SMD PKG_USER-SMTBQ PKG_USER-SPH PKG_USER-TALLY
-CMAKE_ON+=	PKG_USER-UEF PKG_USER-QMMM PKG_USER-YAFF
-# Packages requiring extra downloades or dependencies: PKG_MSCG PKG_USER-ADIOS2 PKG_USER-NETCDF PKG_USER-QUIP PKG_USER-SCAFACOS
+CMAKE_ON+=	PKG_ASPHERE PKG_ATC PKG_AWPMD PKG_BOCS PKG_BODY PKG_BROWNIAN PKG_CG-DNA PKG_CG-SDK PKG_CLASS2
+CMAKE_ON+=	PKG_COLLOID PKG_COLVARS PKG_COMPRESS PKG_DIELECTRIC PKG_DIFFRACTION PKG_DIPOLE PKG_DPD-BASIC PKG_DPD-MESO PKG_DPD-REACT PKG_DPD-SMOOTH
+CMAKE_ON+=	PKG_DRUDE PKG_EFF PKG_EXTRA-COMPUTE PKG_EXTRA-DUMP PKG_EXTRA-FIX PKG_EXTRA-MOLECULE PKG_EXTRA-PAIR PKG_FEP PKG_GRANULAR PKG_H5MD
+CMAKE_ON+=	PKG_INTERLAYER PKG_KIM PKG_KSPACE PKG_LATBOLTZ PKG_LATTE PKG_MACHDYN PKG_MANIFOLD PKG_MANYBODY PKG_MC
+CMAKE_ON+=	PKG_MEAM PKG_MESSAGE PKG_MGPT PKG_MISC PKG_ML-IAP PKG_ML-RANN
+CMAKE_ON+=	PKG_ML-SNAP PKG_MOFFF PKG_MOLECULE PKG_MOLFILE PKG_MPIIO PKG_ORIENT PKG_PERI PKG_PHONON
+CMAKE_ON+=	PKG_PLUGIN PKG_PLUMED PKG_POEMS PKG_PTM PKG_PYTHON PKG_QEQ PKG_QMMM PKG_QTB PKG_REACTION PKG_REAXFF
+CMAKE_ON+=	PKG_REPLICA PKG_RIGID PKG_SHOCK PKG_SMTBQ PKG_SPH PKG_SPIN PKG_SRD PKG_TALLY PKG_UEF
+CMAKE_ON+=	PKG_VORONOI PKG_YAFF
+# Packages requiring extra downloades or dependencies: PKG_MSCG PKG_ADIOS PKG_MDI PKG_MESONT PKG_ML-PACE PKG_NETCDF PKG_ML-QUIP PKG_SCAFACOS PKG_VTK
+# PKG_ML-HDNNP downloads https://github.com/CompPhysVienna/n2p2/archive/v2.1.4.tar.gz
 
 OPTIONS_DEFINE=		EXCEPTIONS JPEG PNG GZIP FFMPEG
 OPTIONS_GROUP=		PARALLEL PACKAGES
diff --git a/science/lammps/distinfo b/science/lammps/distinfo
index 66baca45032d..7a40e3fcc9a2 100644
--- a/science/lammps/distinfo
+++ b/science/lammps/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1625270587
-SHA256 (lammps-lammps-2021.07.2-patch_2Jul2021_GH0.tar.gz) = 4fdd8ca2dbde8809c0048716650b73ae1f840e22ebe24b25f6f7a499377fea57
-SIZE (lammps-lammps-2021.07.2-patch_2Jul2021_GH0.tar.gz) = 120010348
+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
diff --git a/science/lammps/pkg-plist b/science/lammps/pkg-plist
index b5c9df762855..9cddad1c8dd2 100644
--- a/science/lammps/pkg-plist
+++ b/science/lammps/pkg-plist
@@ -190,6 +190,7 @@ 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