From b4f2bec8b950ea5e26c32c492a13d0328489b7a1 Mon Sep 17 00:00:00 2001
From: Caubet Serrabou Marc <caubet_m@merlin-l-001.psi.ch>
Date: Thu, 30 Jul 2020 16:42:03 +0200
Subject: [PATCH 1/3] LAMMPS 2020

---
 MPI/lammps/2020/variants |  1 +
 MPI/lammps/build         | 98 +++++++++++++++-------------------------
 2 files changed, 37 insertions(+), 62 deletions(-)
 create mode 100644 MPI/lammps/2020/variants

diff --git a/MPI/lammps/2020/variants b/MPI/lammps/2020/variants
new file mode 100644
index 0000000..f277c59
--- /dev/null
+++ b/MPI/lammps/2020/variants
@@ -0,0 +1 @@
+lammps/2020.3_merlin6  unstable    gcc/9.3.0 openmpi/4.0.4_slurm b:cmake/3.15.5
diff --git a/MPI/lammps/build b/MPI/lammps/build
index 6df1224..fb1aa5c 100755
--- a/MPI/lammps/build
+++ b/MPI/lammps/build
@@ -4,80 +4,54 @@
 TARNAME=$(grep -E "^${V_MAJOR}.${V_MINOR}" files/version-to-tarname.txt| awk '{print $2}')
 
 # pbuild::set_download_url "https://gitlab.psi.ch/caubet_m/merlin-software/raw/master/$P/$P-${V_PKG}.tar.gz"
-pbuild::set_download_url "https://github.com/lammps/lammps/archive/${TARNAME}"
+# pbuild::set_download_url "https://github.com/lammps/lammps/archive/${TARNAME}"
+pbuild::set_download_url "https://lammps.sandia.gov/tars/${TARNAME}"
 
 pbuild::add_to_group 'MPI'
 
 pbuild::install_docfiles README LICENSE
 
-pbuild::compile_in_sourcetree
+pbuild::pre_configure() {
+  pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
 
-# pbuild::pre_configure() {
-#   pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
-# 
-#   pbuild::add_configure_args "-D BUILD_MPI=yes"
-#   pbuild::add_configure_args "-D BUILD_OMP=yes"
-#   pbuild::add_configure_args "-D PKG_USER-OMP=yes"
-#   pbuild::add_configure_args "-D PKG_BODY=yes"
-#   pbuild::add_configure_args "-D PKG_DIPOLE=yes"
-#   pbuild::add_configure_args "-D PKG_MOLECULE=yes"
-#   pbuild::add_configure_args "-D PKG_MPIIO=yes"
-#   pbuild::add_configure_args "-D PKG_REPLICA=yes"
-#   # pbuild::add_configure_args "-D PKG_REAX=yes"
-#   pbuild::add_configure_args "-D PKG_RIGID=yes"
-#   pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
-# 
-# }
+  pbuild::add_configure_args "-D BUILD_MPI=yes"
+  pbuild::add_configure_args "-D BUILD_OMP=yes"
+  pbuild::add_configure_args "-D BUILD_TOOLS=yes"
+  pbuild::add_configure_args "-D BUILD_DOC=yes"
+
+  pbuild::add_configure_args "-D LAMMPS_MACHINE=mpi"
+  pbuild::add_configure_args "-D PKG_USER-OMP=yes"
+  pbuild::add_configure_args "-D PKG_ASPHERE=yes"
+  pbuild::add_configure_args "-D PKG_BODY=yes"
+  pbuild::add_configure_args "-D PKG_COMPRESS=yes"
+  pbuild::add_configure_args "-D PKG_CORESHELL=yes"
+  pbuild::add_configure_args "-D PKG_DIPOLE=yes"
+  pbuild::add_configure_args "-D PKG_GRANULAR=yes"
+  pbuild::add_configure_args "-D PKG_MANYBODY=yes"
+  pbuild::add_configure_args "-D PKG_KSPACE=yes"
+  pbuild::add_configure_args "-D PKG_MC=yes"
+  pbuild::add_configure_args "-D PKG_MISC=yes"
+  pbuild::add_configure_args "-D PKG_MOLECULE=yes"
+  pbuild::add_configure_args "-D PKG_MPIIO=yes"
+  pbuild::add_configure_args "-D PKG_OPT=yes"
+  pbuild::add_configure_args "-D PKG_PYTHON=yes"
+  pbuild::add_configure_args "-D PKG_REPLICA=yes"
+  pbuild::add_configure_args "-D PKG_RIGID=yes"
+  pbuild::add_configure_args "-D PKG_SNAP=yes"
+  pbuild::add_configure_args "-D PKG_USER-EFF=yes"
+  pbuild::add_configure_args "-D PKG_USER-DRUDE=yes"
+  pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
+  # (( ${OPENMPI_VERSION%%.*}  >= 4 )) && pbuild::add_configure_args "-D LAMMPS_OMP_COMPAT=4"
+}
 
-# pbuild::configure() {
-# 	cp -v "${BUILDBLOCK_DIR}/files/Makefile.PSI" "${BUILD_DIR}/src/MAKE/MINE"
-# }
-#
 pbuild::configure() {
-  sed -i '/^CCFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
-  sed -i '/^LINKFLAGS.*/ s/$/ -fopenmp/' ${BUILD_DIR}/src/MAKE/Makefile.mpi
+	cmake ${BUILD_DIR}/../src/cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}"
 }
 
 pbuild::compile() {
-  echo BEGIN COMPILE
-  cd src
-  # make clean-all
-  # make no-all
-  make yes-user-omp
-  make yes-asphere
-  make yes-body
-  make yes-compress
-  make yes-coreshell
-  make yes-dipole
-  make yes-granular
-  make yes-manybody
-  make yes-kspace
-  make yes-mc
-  make yes-misc
-  make yes-molecule
-  make yes-mpiio
-  make yes-opt
-  make yes-python
-  make yes-replica
-  make yes-rigid
-  make yes-snap
-  make yes-user-eff
-  make yes-user-drude
-  make yes-user-reaxc
-  make yes-user-reaxc args="-m serial"
-  make yes-user-reaxc args="-m mpi"
-  make mpi
-  echo ENDCOMPILE
+	cmake --build ${BUILD_DIR}
 }
 
 pbuild::install() {
-	install -m 0755 -d "${PREFIX}/bin"
-  # Modify this for installing individual binaries
-	install -m 0755  "${BUILD_DIR}/src/lmp_mpi" "${PREFIX}/bin/"
-
-  # Strip all present binaries
-  for file in $(ls ${PREFIX}/bin/lmp_*)
-  do
-    strip "$file"
-  done
+        make install
 }

From 8095111408a0423b97c1f32ae0c7fbef36a415e2 Mon Sep 17 00:00:00 2001
From: Caubet Serrabou Marc <caubet_m@merlin-l-001.psi.ch>
Date: Thu, 30 Jul 2020 16:44:43 +0200
Subject: [PATCH 2/3] LAMMPS 2020

---
 MPI/lammps/files/version-to-tarname.txt | 1 +
 1 file changed, 1 insertion(+)

diff --git a/MPI/lammps/files/version-to-tarname.txt b/MPI/lammps/files/version-to-tarname.txt
index a901f75..134d439 100644
--- a/MPI/lammps/files/version-to-tarname.txt
+++ b/MPI/lammps/files/version-to-tarname.txt
@@ -1,2 +1,3 @@
 2018.11      patch_15Nov2018.tar.gz
 2019.8       stable_7Aug2019.tar.gz
+2020.3       lammps-3Mar20.tar.gz

From 139305ec0341650fee7cc49332a57c1934c62443 Mon Sep 17 00:00:00 2001
From: Caubet Serrabou Marc <caubet_m@merlin-l-001.psi.ch>
Date: Thu, 27 Aug 2020 17:42:48 +0200
Subject: [PATCH 3/3] Update LAMMPS: from make to cmake, OpenMPI 4.0.4 support,
 2020.3

---
 MPI/lammps/2020/variants |  2 +-
 MPI/lammps/README.txt    |  5 ++++
 MPI/lammps/build         | 64 +++++++++++++++++++---------------------
 3 files changed, 36 insertions(+), 35 deletions(-)
 create mode 100644 MPI/lammps/README.txt

diff --git a/MPI/lammps/2020/variants b/MPI/lammps/2020/variants
index f277c59..f058734 100644
--- a/MPI/lammps/2020/variants
+++ b/MPI/lammps/2020/variants
@@ -1 +1 @@
-lammps/2020.3_merlin6  unstable    gcc/9.3.0 openmpi/4.0.4_slurm b:cmake/3.15.5
+lammps/2020.3_merlin6  unstable    gcc/8.4.0 openmpi/4.0.4_slurm b:cmake/3.15.5
diff --git a/MPI/lammps/README.txt b/MPI/lammps/README.txt
new file mode 100644
index 0000000..7682985
--- /dev/null
+++ b/MPI/lammps/README.txt
@@ -0,0 +1,5 @@
+[27.08.2020] 
+  * With CMake is necessary to have 'python3-virtualenv' installed. Needed for building documentation.
+  * Compilation for version 2020.3 with OMP, GCC v8, OpenMPI v4.0.4 works without the need of specifying '-D LAMMPS_OMP_COMPAT=4'
+    * More details here: https://lammps.sandia.gov/doc/Build_basics.html)
+    * Problems are seen with GCC v9, so is recommended to use GCC v8 for that. It was compiled with v8.
diff --git a/MPI/lammps/build b/MPI/lammps/build
index fb1aa5c..7a55561 100755
--- a/MPI/lammps/build
+++ b/MPI/lammps/build
@@ -11,41 +11,37 @@ pbuild::add_to_group 'MPI'
 
 pbuild::install_docfiles README LICENSE
 
-pbuild::pre_configure() {
-  pbuild::add_configure_args "-D CMAKE_BUILD_TYPE=RELEASE"
-
-  pbuild::add_configure_args "-D BUILD_MPI=yes"
-  pbuild::add_configure_args "-D BUILD_OMP=yes"
-  pbuild::add_configure_args "-D BUILD_TOOLS=yes"
-  pbuild::add_configure_args "-D BUILD_DOC=yes"
-
-  pbuild::add_configure_args "-D LAMMPS_MACHINE=mpi"
-  pbuild::add_configure_args "-D PKG_USER-OMP=yes"
-  pbuild::add_configure_args "-D PKG_ASPHERE=yes"
-  pbuild::add_configure_args "-D PKG_BODY=yes"
-  pbuild::add_configure_args "-D PKG_COMPRESS=yes"
-  pbuild::add_configure_args "-D PKG_CORESHELL=yes"
-  pbuild::add_configure_args "-D PKG_DIPOLE=yes"
-  pbuild::add_configure_args "-D PKG_GRANULAR=yes"
-  pbuild::add_configure_args "-D PKG_MANYBODY=yes"
-  pbuild::add_configure_args "-D PKG_KSPACE=yes"
-  pbuild::add_configure_args "-D PKG_MC=yes"
-  pbuild::add_configure_args "-D PKG_MISC=yes"
-  pbuild::add_configure_args "-D PKG_MOLECULE=yes"
-  pbuild::add_configure_args "-D PKG_MPIIO=yes"
-  pbuild::add_configure_args "-D PKG_OPT=yes"
-  pbuild::add_configure_args "-D PKG_PYTHON=yes"
-  pbuild::add_configure_args "-D PKG_REPLICA=yes"
-  pbuild::add_configure_args "-D PKG_RIGID=yes"
-  pbuild::add_configure_args "-D PKG_SNAP=yes"
-  pbuild::add_configure_args "-D PKG_USER-EFF=yes"
-  pbuild::add_configure_args "-D PKG_USER-DRUDE=yes"
-  pbuild::add_configure_args "-D PKG_USER-REAXC=yes"
-  # (( ${OPENMPI_VERSION%%.*}  >= 4 )) && pbuild::add_configure_args "-D LAMMPS_OMP_COMPAT=4"
-}
-
 pbuild::configure() {
-	cmake ${BUILD_DIR}/../src/cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}"
+	cmake -D CMAKE_INSTALL_PREFIX="${PREFIX}" \
+              -D CMAKE_BUILD_TYPE=RELEASE \
+              -D BUILD_MPI=yes \
+              -D BUILD_OMP=yes \
+              -D BUILD_TOOLS=yes \
+              -D BUILD_DOC=yes \
+              -D LAMMPS_MACHINE=mpi \
+              -D PKG_USER-OMP=yes \
+              -D PKG_ASPHERE=yes \
+              -D PKG_BODY=yes \
+              -D PKG_COMPRESS=yes \
+              -D PKG_CORESHELL=yes \
+              -D PKG_DIPOLE=yes \
+              -D PKG_GRANULAR=yes \
+              -D PKG_MANYBODY=yes \
+              -D PKG_KSPACE=yes \
+              -D PKG_MC=yes \
+              -D PKG_MISC=yes \
+              -D PKG_MOLECULE=yes \
+              -D PKG_MPIIO=yes \
+              -D PKG_OPT=yes \
+              -D PKG_PYTHON=yes \
+              -D PKG_REPLICA=yes \
+              -D PKG_RIGID=yes \
+              -D PKG_SNAP=yes \
+              -D PKG_USER-EFF=yes \
+              -D PKG_USER-DRUDE=yes \
+              -D PKG_USER-REAXC=yes \
+              -D BUILD_SHARED_LIBS=on \
+	      ${BUILD_DIR}/../src/cmake
 }
 
 pbuild::compile() {