academic/lammps: Added (molecular simulator).

Signed-off-by: Andrew Clemons <andrew.clemons@gmail.com>

Signed-off-by: Willy Sudiarto Raharjo <willysr@slackbuilds.org>

5 files changed, 656 insertions, 0 deletions

diff --git a/academic/lammps/README b/academic/lammps/README
new file mode 100644
index 0000000000..2a2f19c3ee
--- /dev/null
+++ b/academic/lammps/README
@@ -0,0 +1,48 @@
+LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
+Simulator.
+
+It is a classical molecular dynamics simulation code designed to
+run efficiently on parallel computers. It was developed at Sandia
+National Laboratories, a US Department of Energy facility.
+
+A basic installation of LAMMPS can be enhanced enabling the build of
+internal or external extensions (packages) that add methods and/or
+give support to third parts libraries or platforms.
+
+Dependencies strictly needed to build LAMMPS with most internal 
+packages enabled are already present in a full installation of 
+Slackware 15.0 and the slackbuild can be launched without any other 
+dependency not released with the official Slackware. Only openmpi is
+highly recommended since LAMMPS takes advantage of the parallel 
+computation. Furthermore some packages require it as strictly 
+dependency. Instead of openmpi LAMMPS can be build with the support
+of mpich, although the latter does not support the enabling of a 
+package (OPENMP). If any MPI platform is found in the system, LAMMPS 
+will be built anyway but with a reduced functionality.
+
+Other optional dependencies available in Slackbuilds.org are 
+autodetected and allow the enabling of some additional packages: HDF5,
+OpenBLAS, python3-numpy, voro++, PLUMED, netcdf. Other packages need
+third parts libraries given by downloaded extrafile and bundled in 
+the application during the compilation. The slackbuild prevent the 
+download during the build, so you have to download these extrafiles 
+listed in lammps.info. Optional dependencies and the download of 
+extrafiles are not needed if you do not require the respective 
+packages. 
+
+Warning: except to GPU, all packages are enabled by default if no 
+dependencies are required (or they dependencies are found in the
+system), but you have to disable the packages that require the 
+extrafiles listed in lammps.info if you do not download them, 
+otherwise the build fails during the check of cmake. 
+For GPU package you can try:
+   GPU=yes ./lammps.SlackBuild
+or
+   GPU=yes STATIC_OCL=yes ./lammps.SlackBuild
+The latter uses an internal static OpenCL loader.
+
+See README.SBo for a full list of available packages and their 
+dependencies. 
+
+Some packages available in the source of LAMMPS cannot be enabled for
+reasons reported in README.SBo.  
diff --git a/academic/lammps/README.SBo b/academic/lammps/README.SBo
new file mode 100644
index 0000000000..07a8c3d1d2
--- /dev/null
+++ b/academic/lammps/README.SBo
@@ -0,0 +1,209 @@
+Table of contents
+
+1. HOW TO DISABLE NOT REQUIRED PACKAGES
+2. INTERDEPENDENT PACKAGES
+3. EXTERNAL PACKAGES
+4. LIST OF PACKAGES AND RELATED REQUIREMENTS
+5. PACKAGES NOT AVAILABLE
+6. NOTES
+
+1. HOW TO DISABLE NOT REQUIRED PACKAGES 
+
+Almost all packages that are supported by your system and dependencies
+installed (autodetected) are enabled by default. You can disable those
+not required in three different ways:
+A. edit the code of the slackbuild 
+   for example, a package enabled by default has this condition:
+    atc="" [ "${ATC:-no}" = "yes" ] && atc="-DPKG_ATC=yes "
+   if you want to disable it you have to edit as following:
+    atc="" [ "${ATC:-no}" = "yes" ] && atc="-DPKG_ATC=yes "
+B. remove the variables not required from the global $packages at line
+   221. The script will not pass the related flags to cmake)
+   for example, if you want to disable AMOEBA and ATC you have to 
+   remove the strings $amoeba and $atc from packages=$amoeba$asphere...
+C. pass to the script the related environment variable as following
+    AMOEBA=no ATC=no ./lammps.SlackBuild
+
+2. INTERDEPENDENT PACKAGES
+
+   The enabling of some packages require that also other packages are
+   enabled. For example, the ATC package require also MANYBODY enabled.
+   The script or cmake check if this condition is not respected, so all
+   required additional packages will be enabled automatically
+   
+3. EXTERNAL PACKAGES
+
+   Various packages are build as bundled features that interface LAMMPS
+   to third part software that it should already installed in your
+   system. These deps are released with the official Slackware (fftw 
+   for example) or available in Slackbuilds.org. Some packages require
+   the download of additional sources (listed in lammps.info). Please
+   make sure to download all required extrafiles if the dependent 
+   package is enable. If you do not do this, the process will fail or
+   starts the download during the compilation.
+   
+4. LIST OF PACKAGES AND RELATED REQUIREMENTS
+
+   For description of each package see the documentation on line at 
+   https://docs.lammps.org/Packages_list.html
+   
+   Dependencies available in the official Slackware are not reported.
+-----------------------------------------------------------------------
+PACKAGE        ; ENV. VARIABLE ; ENABLED ALSO ; EXTERNAL DEPENDENCIES
+-----------------------------------------------------------------------
+AMOEBA         ; AMOEBA        ;              ;
+ASPHERE        ; ASPHERE       ;              ;                
+ATC            ; ATC           ; MANYBODY     ;
+AWPMD          ; AWPMD         ;              ;
+BOCS           ; BOCS          ;              ;
+BODY           ; BODY          ;              ;
+BPM            ; BPM           ;              ;
+BROWNIAN       ; BROWNIAN      ;              ;
+CG-DNA         ; CGDNA         ; ASPHERE \
+                                 MOLECULE     ;
+CG-SPICA       ; CGSPICA       ;              ;
+CLASS2         ; CLASS2        ;              ;
+COLLOID        ; COLLOID       ;              ;
+COLVARS        ; COLVARS       ;              ;
+COMPRESS       ; COMPRESS      ;              ;
+CORESHELL      ; CORESHELL     ;              ;
+DIELECTRIC     ; DIELECTRIC    ; EXTRA-PAIR \
+                                 KSPACE       ;
+DIFFRACTION    ; DIFFRACTION   ;              ;
+DIPOLE         ; DIPOLE        ;              ;
+DPD-BASIC      ; DPDBASIC      ;              ;
+DPD-MESO       ; DPDMESO       ;              ;
+DPD-REACT      ; DPDREACT      ;              ;
+DPD-SMOOTH     ; DPDSMOOTH     ;              ;
+DRUDE          ; DRUDE         ;              ;
+EFF            ; EFF           ;              ;
+ELECTRODE      ; ELECTRODE     ; KSPACE       ; OpenBLAS (optional)
+EXTRA-COMPUTE  ; EXTRACOMPUTE  ;              ;
+EXTRA-DUMP     ; EXTRADUMP     ;              ;
+EXTRA-FIX      ; EXTRAFIX      ;              ;
+EXTRA-MOLECULE ; EXTRAMOLECULE ;              ;
+EXTRA-PAIR     ; EXTRAPAIR     ;              ;
+FEP            ; FEP           ;              ;
+GPU            ; GPU           ;              ; see NOTES
+GRANULAR       ; GRANULAR      ;              ;
+H5MD           ; H5MD          ;              ; hdf5 (needed)
+INTEL          ; INTEL         ; OPENMP       ; see NOTES
+INTERLAYER     ; INTERLAYER    ;              ;
+KOKKOS         ; KOKKOS        ;              ; see NOTES
+KSPACE         ; KSPACE        ;              ;
+LATBOLTZ       ; LATBOLTZ      ;              ; see NOTES
+LEPTON         ; LEPTON        ;              ;
+MACHDYN        ; MACHDYN       ;              ;
+MANIFOLD       ; MANIFOLD      ;              ;
+MANYBODY       ; MANYBODY      ;              ;
+MC             ; MC            ;              ;
+MDI            ; MDI           ;              ; download extrasource
+MEAM           ; MEAM          ;              ;
+MESONT         ; MESONT        ; MOLECULE     ; download data file
+MGPT           ; MGPT          ;              ;
+MISC           ; MISC          ;              ;
+ML-HDNNP       ; MLHDNNP       ;              ; download extrasource
+ML-IAP         ; MLIAP         ; ML-SNAP \
+                                 PYTHON       ; python3-numpy (needed)
+ML-PACE        ; MLPACE        ;              ; download extrasource
+ML-POD         ; MLPOD         ;              ;
+ML-RANN        ; MLRANN        ;              ;
+ML-SNAP        ; MLSNAP        ;              ;
+MOFFF          ; MOFFF         ;              ;
+MOLECULE       ; MOLECULE      ;              ;
+NETCDF         ; NETCDF        ;              ; netcdf
+OPENMP         ; OPENMP        ;              ; openmpi (needed) \
+                                                (mpich not supported)
+OPT            ; OPT           ;              ;
+ORIENT         ; ORIENT        ;              ;
+PERI           ; PERI          ;              ;
+PHONON         ; PHONON        ; KSPACE       ;
+PLUMED         ; PLUMED        ;              ; PLUMED
+POEMS          ; POEMS         ;              ;
+PTM            ; PTM           ;              ;
+PYTHON         ; PYTHON        ;              ;            
+QEQ            ; QEQ           ;              ;
+QTB            ; QTB           ;              ;
+REACTION       ; REACTION      ;              ;
+REAXFF         ; REAXFF        ;              ;
+REPLICA        ; REPLICA       ;              ;
+RIGID          ; RIGID         ;              ;
+SCAFACOS       ; SCAFACOS      ;              ; download extrasource \
+                                                openmpi/mpich (needed)
+SHOCK          ; SHOCK         ;              ;
+SMTBQ          ; SMTBQ         ;              ;
+SPH            ; SPH           ;              ;
+SPIN           ; SPIN          ;              ;
+SRD            ; SRD           ;              ;
+TALLY          ; TALLY         ;              ;
+UEF            ; UEF           ;              ;
+VORONOI        ; VORONOI       ;              ; voro++
+YAFF           ; YAFF          ;              ;
+-----------------------------------------------------------------------
+
+5. PACKAGES NOT AVAILABLE
+
+Some packages, available in the source, are not supported in this 
+slackbuild for various reasons. These are:
+- ADIOS: requires a library not available in Slackware or SBo.
+- KIM: requires the download of extrasource during the compilation 
+       which cannot prevented by a predownload.
+- ML-QUIP: the version for non-commercial uses can be downloaded only
+           during the compilation. A preventive download is allowed
+           only via git.
+- MOLFILE: this package supports the VMD plugin that is must be built
+           and installed only by sources or packages downloaded after
+           registration
+- MPIIO: this packages is unmantained and it should be enabled with
+         caution
+- MSCG: requires the download of extrasource during the compilation or
+        the installation in the system. This library is free and open
+        source but the anonymous download is not permitted.
+- QMMM: requires a library that can be built and installed from source
+        downloaded after registration
+- VTK: not available at the moment because the build fails. It is 
+       possible that this is caused by the VTK built in my system: the
+       issue is a conflict with the support of VTK to openmpi in my 
+       built. I have to make some tests to find the problem.  
+
+6. NOTES
+
+The GPU package supports OpenCL, CUDA and HIP by setting the 
+appropriate build configuration. See the documentation on line if you
+would extend the functionality of LAMMPS adapted to you hardware. This
+slackbuild sets a basic configuration build the package with OpenCL.
+LAMMPS can be build linking the system OpenCL or using a static 
+internal OpenCL loader. To enable the build with the internal OpenCL
+you have to download the extrasource from the link indicated in 
+lammps.info and pass the variable STATIC_OCL=yes to the slackbuild.
+The enabling of this package gives different results depending on the
+hardware/software configurations, so it is disabled by default because
+we have to apply additional settings to prevent the issues (build
+failures and segmentation faults). With a basic configuration I enabled
+it in a Slackware current with a an old Nvidia GPU and driver and 
+using the system OpenCL (the bundled OpenCL gives segmentation fault). 
+In other tests (Slackware 15 with older Nvidia GPU and driver,
+Slackware 32-bit in virtual machine) the build not works. You could
+passing GPU=yes (and eventually STATIC_OCL=yes) to the slackbuild to
+try if it works in your system with a basic configuration, but it is no
+guaranteed.   
+
+The INTEL package takes advantage in build and runtime of an advanced
+configuration using Intel compilers and hardware it should work also
+with other with reduced performances. If detected, the build takes 
+advantage of the parallelism (MPI and tbb, for example).
+
+KOKKOS is another package that enhance the functionality of LAMMPS 
+taking advandage of the parallel computation. Since its build requires
+resources and a build with a single core seems very long, I set the 
+enabling by default only for 64-bit architectures because I do not know
+how it can be useful in 32-bit systems.
+
+The LATBOLTZ package must be enabled only if LAMMPS is built with the
+support to MPI (openmpi or mpich). The script allows the enabling of 
+LATBOLTZ if one of these dependencies are found in the system.
+
+By default, LAMMPS will be built with Python anyway, even if packages
+that require it will not be enabled. If you want disable the support 
+to Python, you have to launch the slackbuild with
+  PYTHON=no ./lammps.SlackBuild
diff --git a/academic/lammps/lammps.SlackBuild b/academic/lammps/lammps.SlackBuild
new file mode 100644
index 0000000000..87ca1fe027
--- /dev/null
+++ b/academic/lammps/lammps.SlackBuild
@@ -0,0 +1,358 @@
+#!/bin/bash
+
+# Slackware build script for lammps
+
+# Copyright 2023 Giancarlo Dessi, Cagliari, IT
+# All rights reserved.
+#
+# Redistribution and use of this script, with or without modification, is
+# permitted provided that the following conditions are met:
+#
+# 1. Redistributions of this script must retain the above copyright
+#    notice, this list of conditions and the following disclaimer.
+#
+#  THIS SOFTWARE IS PROVIDED BY THE AUTHOR "AS IS" AND ANY EXPRESS OR IMPLIED
+#  WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
+#  MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.  IN NO
+#  EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
+#  SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
+#  PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
+#  OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
+#  WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
+#  OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
+#  ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+
+cd $(dirname $0) ; CWD=$(pwd)
+
+PRGNAM=lammps
+VERSION=${VERSION:-2023.08.02}
+BUILD=${BUILD:-1}
+TAG=${TAG:-_SBo}
+PKGTYPE=${PKGTYPE:-tgz}
+SRCNAM=lammps-stable
+SRCVERSION=${SRCVERSION:-2Aug2023}
+
+if [ -z "$ARCH" ]; then
+  case "$( uname -m )" in
+    i?86) ARCH=i586 ;;
+    arm*) ARCH=arm ;;
+       *) ARCH=$( uname -m ) ;;
+  esac
+fi
+
+if [ ! -z "${PRINT_PACKAGE_NAME}" ]; then
+  echo "$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE"
+  exit 0
+fi
+
+# First detect if openmpi or mpich are installed, so we can build LAMMPS with the 
+# parallel computing and enable some packages
+MP=""
+mpi=""
+if pkg-config --exists ompi;  then 
+ MP="openmpi"; 
+ mpi="-DBUILD_OMP=yes "
+fi
+if pkg-config --exists mpich;  then 
+ MP="mpich"; 
+ mpi="-DBUILD_MPI=yes "
+fi
+
+# These internal packages are enabled by default.
+# If you do not require some of them you have to edit the conditions in this block 
+# otherwise pass the respective environment variables set to "no" to the script
+# for each package not desired
+# (for example: AMOEBA=no ASPHERE=no ./lammps.SlackBuild)
+
+amoeba="" [ "${AMOEBA:-yes}" = "yes" ] && amoeba="-DPKG_AMOEBA=yes "
+asphere="" ; [ "${ASPHERE:-yes}" = "yes" ] && asphere="-DPKG_ASPHERE=yes "
+atc="" ; [ "${ATC:-yes}" = "yes" ] && atc="-DPKG_ATC=yes "
+awpmd="" ; [ "${AWPMD:-yes}" = "yes" ] && awpmd="-DPKG_AWPMD=yes "
+bocs="" ; [ "${BOCS:-yes}" = "yes" ] && bocs="-DPKG_BOCS=yes "
+body="" ; [ "${BODY:-yes}" = "yes" ] && body="-DPKG_BODY=yes "
+bpm="" ; [ "${BPM:-yes}" = "yes" ] && bpm="-DPKG_BPM=yes "
+brownian="" ; [ "${BROWNIAN:-yes}" = "yes" ] && brownian="-DPKG_BROWNIAN=yes "
+cgdna="" ; [ "${CGDNA:-yes}" = "yes" ] && cgdna="-DPKG_CG-DNA=yes "
+cgspica="" ; [ "${CGSPICA:-yes}" = "yes" ] && cgspica="-DPKG_CG-SPICA=yes "
+class2="" ; [ "${CLASS2:-yes}" = "yes" ] && class2="-DPKG_CLASS2=yes "
+colloid="" ; [ "${COLLOID:-yes}" = "yes" ] && colloid="-DPKG_COLLOID=yes "
+colvars="" ; [ "${COLVARS:-yes}" = "yes" ] && colvars="-DPKG_COLVARS=yes "
+compress="" ; [ "${COMPRESS:-yes}" = "yes" ] && compress="-DPKG_COMPRESS=yes "
+coreshell="" ; [ "${CORESHELL:-yes}" = "yes" ] && coreshell="-DPKG_CORESHELL=yes "
+dielectric="" ; [ "${DIELECTRIC:-yes}" = "yes" ] && dielectric="-DPKG_DIELECTRIC=yes "
+diffraction="" ; [ "${DIFFRACTION:-yes}" = "yes" ] && diffraction="-DPKG_DIFFRACTION=yes "
+dipole="" ; [ "${DIPOLE:-yes}" = "yes" ] && dipole="-DPKG_DIPOLE=yes "
+dpdbasic="" ; [ "${DPDBASIC:-yes}" = "yes" ] && dpdbasic="-DPKG_DPD-BASIC=yes "
+dpdmeso="" ; [ "${DPDMESO:-yes}" = "yes" ] && dpdmeso="-DPKG_DPD-MESO=yes "
+dpdreact="" ; [ "${DPDREACT:-yes}" = "yes" ] && dpdreact="-DPKG_DPD-REACT=yes "
+dpdsmooth="" ; [ "${DPDSMOOTH:-yes}" = "yes" ] && dpdsmooth="-DPKG_DPD-SMOOTH=yes "
+drude="" ; [ "${DRUDE:-yes}" = "yes" ] && drude="-DPKG_DRUDE=yes "
+eff="" ; [ "${EFF:-yes}" = "yes" ] && eff="-DPKG_EFF=yes "
+electrode="" ; [ "${ELECTRODE:-yes}" = "yes" ] && electrode="-DPKG_ELECTRODE=yes "
+extracompute="" ; [ "${EXTRACOMPUTE:-yes}" = "yes" ] && extracompute="-DPKG_EXTRA-COMPUTE=yes "
+extradump="" ; [ "${EXTRADUMP:-yes}" = "yes" ] && extradump="-DPKG_EXTRA-DUMP=yes "
+extrafix="" ; [ "${EXTRAFIX:-yes}" = "yes" ] && extrafix="-DPKG_EXTRA-FIX=yes "
+extramolecule="" ; [ "${EXTRAMOLECULE:-yes}" = "yes" ] && extramolecule="-DPKG_EXTRA-MOLECULE=yes "
+extrapair="" ; [ "${EXTRAPAIR:-yes}" = "yes" ] && extrapair="-DPKG_EXTRA-PAIR=yes "
+fep="" ; [ "${FEP:-yes}" = "yes" ] && fep="-DPKG_FEP=yes "
+granular="" ; [ "${GRANULAR:-yes}" = "yes" ] && granular="-DPKG_GRANULAR=yes "
+intel="" ; [ "${INTEL:-yes}" = "yes" ] && intel="-DPKG_INTEL=yes "
+interlayer="" ; [ "${INTERLAYER:-yes}" = "yes" ] && interlayer="-DPKG_INTERLAYER=yes "
+kspace="" ; [ "${KSPACE:-yes}" = "yes" ] && kspace="-DPKG_KSPACE=yes "
+lepton="" ; [ "${LEPTON:-yes}" = "yes" ] && lepton="-DPKG_LEPTON=yes "
+machdyn="" ; [ "${MACHDYN:-yes}" = "yes" ] && machdyn="-DPKG_MACHDYN=yes "
+manifold="" ; [ "${MANIFOLD:-yes}" = "yes" ] && manifold="-DPKG_MANIFOLD=yes "
+manybody="" ; [ "${MANYBODY:-yes}" = "yes" ] && manybody="-DPKG_MANYBODY=yes "
+mc="" ; [ "${MC:-yes}" = "yes" ] && mc="-DPKG_MC=yes "
+mdi="" ; [ "${MDI:-yes}" = "yes" ] && mdi="-DPKG_MDI=yes -DDOWNLOAD_MDI=yes "
+meam="" ; [ "${MEAM:-yes}" = "yes" ] && meam="-DPKG_MEAM=yes "
+mesont="" ; [ "${MESONT:-yes}" = "yes" ] && mesont="-DPKG_MESONT=yes "
+mgpt="" ; [ "${MGPT:-yes}" = "yes" ] && mgpt="-DPKG_MGPT=yes "
+misc="" ; [ "${MISC:-yes}" = "yes" ] && misc="-DPKG_MISC=yes "
+mlhdnnp="" ; [ "${MLHDNNP:-yes}" = "yes" ] && mlhdnnp="-DPKG_ML-HDNNP=yes "
+mliap="" ; [ "${MLIAP:-yes}" = "yes" ] && mliap="-DPKG_ML-IAP=yes -DMLIAP_ENABLE_PYTHON=autodetected "
+mlpace="" ; [ "${MLPACE:-yes}" = "yes" ] && mlpace="-DPKG_ML-PACE=yes "
+mlpod="" ; [ "${MLPOD:-yes}" = "yes" ] && mlpod="-DPKG_ML-POD=yes "
+mlrann="" ; [ "${MLRANN:-yes}" = "yes" ] && mlrann="-DPKG_ML-RANN=yes "
+mlsnap="" ; [ "${MLSNAP:-yes}" = "yes" ] && mlsnap="-DPKG_ML-SNAP=yes "
+mofff="" ; [ "${MOFFF:-yes}" = "yes" ] && mofff="-DPKG_MOFFF=yes "
+molecule="" ; [ "${MOLECULE:-yes}" = "yes" ] && molecule="-DPKG_MOLECULE=yes "
+opt="" ; [ "${OPT:-yes}" = "yes" ] && opt="-DPKG_OPT=yes "
+orient="" ; [ "${ORIENT:-yes}" = "yes" ] && orient="-DPKG_ORIENT=yes "
+peri="" ; [ "${PERI:-yes}" = "yes" ] && peri="-DPKG_PERI=yes "
+phonon="" ; [ "${PHONON:-yes}" = "yes" ] && phonon="-DPKG_PHONON=yes "
+plugin="" ; [ "${PLUGIN:-yes}" = "yes" ] && plugin="-DPKG_PLUGIN=yes "
+poems="" ; [ "${POEMS:-yes}" = "yes" ] && poems="-DPKG_POEMS=yes "
+ptm="" ; [ "${PTM:-yes}" = "yes" ] && ptm="-DPKG_PTM=yes "
+qeq="" ; [ "${QEQ:-yes}" = "yes" ] && qeq="-DPKG_QEQ=yes "
+qtb="" ; [ "${QTB:-yes}" = "yes" ] && qtb="-DPKG_QTB=yes "
+reaction="" ; [ "${REACTION:-yes}" = "yes" ] && reaction="-DPKG_REACTION=yes "
+reaxff="" ; [ "${REAXFF:-yes}" = "yes" ] && reaxff="-DPKG_REAXFF=yes "
+replica="" ; [ "${REPLICA:-yes}" = "yes" ] && replica="-DPKG_REPLICA=yes "
+rigid="" ; [ "${RIGID:-yes}" = "yes" ] && rigid="-DPKG_RIGID=yes "
+shock="" ; [ "${SHOCK:-yes}" = "yes" ] && shock="-DPKG_SHOCK=yes "
+smtbq="" ; [ "${SMTBQ:-yes}" = "yes" ] && smtbq="-DPKG_SMTBQ=yes "
+sph="" ; [ "${SPH:-yes}" = "yes" ] && sph="-DPKG_SPH=yes "
+spin="" ; [ "${SPIN:-yes}" = "yes" ] && spin="-DPKG_SPIN=yes "
+srd="" ; [ "${SRD:-yes}" = "yes" ] && srd="-DPKG_SRD=yes "
+tally="" ; [ "${TALLY:-yes}" = "yes" ] && tally="-DPKG_TALLY=yes "
+uef="" ; [ "${UEF:-yes}" = "yes" ] && uef="-DPKG_UEF=yes "
+yaff="" ; [ "${YAFF:-yes}" = "yes" ] && yaff="-DPKG_YAFF=yes "
+
+# If OpenBLAS is installed ELECTRODE will be enabled using the system LAPACK
+# otherwise a bundled linear algebra is used. To force the use of internal
+# linear algebra edit the CMake flag setting "-DUSE_INTERNAL_LINALG=yes "
+if [ "$electrode" = "-DPKG_ELECTRODE=yes " ]; then
+ if pkg-config --exists openblas;  then 
+   electrode=$electrode"-DUSE_INTERNAL_LINALG=no "
+ fi
+fi
+
+if [ "${PYTHON:-yes}" = "yes" ]; then
+  python="-DPKG_PYTHON=yes "
+else
+  python=""
+  mliap=""
+fi
+
+# The GPU package requires some basic settings that may be customized through environment
+# variables. For advanced options requiring specific hardware configurations (GPU) see the
+# documentation in lammps.org
+# This package causes many issues depending on the hardware/software configuration (build 
+# failure or segmentation fault) that require additional settings to be solved, so it is
+# disabled by default. 
+if [ "${GPU:-no}" = "yes" ]; then
+  # by default the GPU package is enabled using bundled OpenCL ICD loader library/headers
+  # but users may prefer the local opencl installed in the system
+  opencl_loader="yes" ; [ "${STATIC_OCL:-no}" = "no" ] && opencl_loader="no"
+  gpu="-DPKG_GPU=yes -DGPU_API=opencl -DUSE_STATIC_OPENCL_LOADER=${opencl_loader} "
+else
+  opencl_loader="" 
+  gpu=""
+fi     
+
+# Following conditions enable by default all packages that require dependencies if these
+# are installed in the system 
+
+latboltz=""
+openmp=""
+scafacos=""
+if [ "$MP" = "openmpi" ]; then 
+ latboltz="" ; [ "${LATBOLTZ:-yes}" = "yes" ] && latboltz="-DPKG_LATBOLTZ=yes "
+ openmp="" ; [ "${OPENMP:-yes}" = "yes" ] && openmp="-DPKG_OPENMP=yes "
+ scafacos="" ; [ "${SCAFACOS:-yes}" = "yes" ] && scafacos="-DPKG_SCAFACOS=yes "
+fi
+
+if [ "$MP" = "mpich" ]; then
+ latboltz="" ; [ "${LATBOLTZ:-yes}" = "yes" ] && latboltz="-DPKG_LATBOLTZ=yes "
+ scafacos="" ; [ "${SCAFACOS:-yes}" = "yes" ] && scafacos="-DPKG_SCAFACOS=yes "
+fi
+
+if pkg-config --exists plumed; then
+  plumed="" ; [ "${PLUMED:-yes}" = "yes" ] && plumed="-DPKG_PLUMED=yes -DDOWNLOAD_PLUMED=no "
+else
+  plumed=""
+fi
+
+netcdf=""
+if pkg-config --exists netcdf;  then 
+ netcdf="" ; [ "${NETCDF:-yes}" = "yes" ] && netcdf="-DPKG_NETCDF=yes "
+fi
+
+voronoi=""
+if [ -f /usr/bin/voro++ ];  then 
+ voronoi="" ; [ "${VORONOI:-yes}" = "yes" ] && voronoi="-DPKG_VORONOI=yes "
+fi
+
+h5md=""
+if [ -f /usr/bin/h5cc ]; then
+ h5md="" ; [ "${H5MD:-yes}" = "yes" ] && h5md="-DPKG_H5MD=yes "
+fi
+
+# This shouldn't need in 32-bit architectures, however it significantly extends the build times 
+# and absorbs many resources. Openmpi is strictly required.
+kokkos=""
+if [ "$ARCH" = "x86_64" ]; then
+ if [ "${KOKKOS:-yes}" = "yes" ] ; then
+   kokkos="-DPKG_KOKKOS=yes -DKokkos_ARCH_NATIVE=yes -DKokkos_ENABLE_OPENMP=yes "
+ fi
+ if [ "$MP" != "openmpi" ]; then 
+   kokkos="" 
+ fi
+fi
+
+# All required cmake flags related to packages are included in a single global variable
+packages=$amoeba$asphere$atc$awpmd$bocs$body$bpm$brownian$cgdna$cgspica$class2$colloid\
+$colvars$compress$coreshell$dielectric$diffraction$dipole$dpdbasic$dpdmeso$dpdreact\
+$dpdsmooth$drude$eff$electrode$extracompute$extradump$extrafix$extramolecule$extrapair\
+$fep$gpu$granular$h5md$intel$interlayer$kokkos$kspace$latboltz$lepton$machdyn$manifold\
+$manybody$mc$mdi$meam$mesont$mgpt$misc$mlhdnnp$mliap$mlpace$mlpod$mlrann$mlsnap$mofff\
+$molecule$netcdf$openmp$opt$orient$peri$phonon$plugin$plumed$poems$ptm$qeq$qtb$reaction\
+$reaxff$replica$rigid$scafacos$shock$smtbq$sph$spin$srd$tally$uef$voronoi$yaff
+
+TMP=${TMP:-/tmp/SBo}
+PKG=$TMP/package-$PRGNAM
+OUTPUT=${OUTPUT:-/tmp}
+
+if [ "$ARCH" = "i586" ]; then
+  SLKCFLAGS="-O2 -march=i586 -mtune=i686"
+  LIBDIRSUFFIX=""
+elif [ "$ARCH" = "i686" ]; then
+  SLKCFLAGS="-O2 -march=i686 -mtune=i686"
+  LIBDIRSUFFIX=""
+elif [ "$ARCH" = "x86_64" ]; then
+  SLKCFLAGS="-O2 -fPIC"
+  LIBDIRSUFFIX="64"
+else
+  SLKCFLAGS="-O2"
+  LIBDIRSUFFIX=""
+fi
+
+set -e
+
+rm -rf $PKG
+mkdir -p $TMP $PKG $OUTPUT
+cd $TMP
+rm -rf ${SRCNAM}_${SRCVERSION}
+tar xvf $CWD/${SRCNAM}_${SRCVERSION}.tar.gz
+cd ${SRCNAM}_${SRCVERSION}
+
+echo -e "\nFLAGS FOR PACKAGES ENABLED:\n "$packages"\n"
+
+echo -e "FLAGS FOR PYTHON:\n "$python
+
+echo -e "\nFLAGS FOR MPI:\n "$mpi
+
+if [ "$mesont" != "" ]; then
+   cp -a $CWD/C_10_10.mesocnt ./potentials
+   if [ "$molecule" = "" ]; then
+    echo -e "\n\033[33mYou have enabled the package MESONT. Since this package requires also "
+	 echo -e "the package MOLECULE, the build of MOLECULE will be automatically enabled\033[0m\n"
+	 packages=$packages" -DPKG_MOLECULE=yes "
+	fi
+fi
+
+if [ "$MP" = "" ]; then
+  echo -e "\n\033[33m******************** WARNING ********************\n"
+  echo " no API supporting MPI (mpich or openmpi) are   "
+  echo " installed on your system. This does not affect "
+  echo " the build and installation of LAMMPS, but some "
+  echo " packages cannot be enabled and other may work  "
+  echo " not optimally.                                 "
+  echo -e "\n*************************************************\n\033[0m" 
+fi
+
+# Prepare directories to move the extrafiles needed to build some packages
+mkdir -p cmake/build
+
+if [ "$opencl_loader" = "yes" ]; then
+   mkdir -p cmake/build/_deps
+   cp -a $CWD/opencl-loader-2022.01.04.tar.gz cmake/build/_deps
+fi
+
+if [ "$mdi" != "" ]; then
+   mkdir -p cmake/build/mdi_build_ext/src/
+   cp -a $CWD/MDI_Library-1.4.16.tar.gz cmake/build/mdi_build_ext/src/v1.4.16.tar.gz
+fi
+
+if [ "$mlhdnnp" != "" ]; then
+   mkdir -p cmake/build/n2p2_build-prefix/src/
+   cp -a $CWD/n2p2-2.2.0.tar.gz cmake/build/n2p2_build-prefix/src/v2.2.0.tar.gz
+fi
+
+if [ "$mlpace" != "" ]; then
+   cp -a $CWD/lammps-user-pace-v.2023.01.3.fix.tar.gz cmake/build/libpace.tar.gz
+fi
+
+if [ "$scafacos" != "" ]; then
+   mkdir -p cmake/build/scafacos_build-prefix/src
+   cp -a $CWD/scafacos-1.0.1.tar.gz cmake/build/scafacos_build-prefix/src
+fi
+
+chown -R root:root .
+find -L . \
+ \( -perm 777 -o -perm 775 -o -perm 750 -o -perm 711 -o -perm 555 \
+  -o -perm 511 \) -exec chmod 755 {} \; -o \
+ \( -perm 666 -o -perm 664 -o -perm 640 -o -perm 600 -o -perm 444 \
+  -o -perm 440 -o -perm 400 \) -exec chmod 644 {} \;
+  
+# The Source has not a CMakeLists.txt file in the root directory we 
+# need to change in the cmake directory
+cd cmake
+cd build
+  cmake \
+    -DCMAKE_C_FLAGS:STRING="$SLKCFLAGS" \
+    -DCMAKE_CXX_FLAGS:STRING="$SLKCFLAGS" \
+    -DCMAKE_INSTALL_PREFIX=/usr \
+    -DCMAKE_BUILD_TYPE=Release \
+    $mpi \
+    $python \
+    $packages \
+    ..
+  make
+  make install DESTDIR=$PKG
+cd ..
+
+rm -f $PKG/{,usr/}lib${LIBDIRSUFFIX}/*.la
+
+find $PKG -print0 | xargs -0 file | grep -e "executable" -e "shared object" | grep ELF \
+  | cut -f 1 -d : | xargs strip --strip-unneeded 2> /dev/null || true
+
+#Since the build installs man in /usr/share we move the directory in /usr
+mv -v $PKG/usr/share/man $PKG/usr
+find $PKG/usr/man -type f -exec gzip -9 {} \;
+for i in $( find $PKG/usr/man -type l ) ; do ln -s $( readlink $i ).gz $i.gz ; rm $i ; done
+
+#Since the build installs etc as subfolder of /usr (?), we move it in the root directory
+mv -v $PKG/usr/etc $PKG
+
+cd $TMP/${SRCNAM}_${SRCVERSION}
+mkdir -p $PKG/usr/doc/$PRGNAM-$VERSION
+cp -a LICENSE README $PKG/usr/doc/$PRGNAM-$VERSION
+cat $CWD/$PRGNAM.SlackBuild > $PKG/usr/doc/$PRGNAM-$VERSION/$PRGNAM.SlackBuild
+
+mkdir -p $PKG/install
+cat $CWD/slack-desc > $PKG/install/slack-desc
+
+cd $PKG
+/sbin/makepkg -l y -c n $OUTPUT/$PRGNAM-$VERSION-$ARCH-$BUILD$TAG.$PKGTYPE
diff --git a/academic/lammps/lammps.info b/academic/lammps/lammps.info
new file mode 100644
index 0000000000..f5375a9bc5
--- /dev/null
+++ b/academic/lammps/lammps.info
@@ -0,0 +1,22 @@
+PRGNAM="lammps"
+VERSION="2023.08.02"
+HOMEPAGE="https://www.lammps.org"
+DOWNLOAD="https://github.com/lammps/lammps/archive/stable_2Aug2023/lammps-stable_2Aug2023.tar.gz \
+          https://download.lammps.org/potentials/C_10_10.mesocnt \
+          https://download.lammps.org/thirdparty/opencl-loader-2022.01.04.tar.gz \
+          https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.16.tar.gz \
+          https://github.com/CompPhysVienna/n2p2/archive/v2.2.0.tar.gz \
+          https://github.com/ICAMS/lammps-user-pace/archive/v.2023.01.3.fix.tar.gz \
+          https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz"
+MD5SUM="276af48be230518d8a281387838d6efd \
+        68b5ca26283968fd9889aa0a37f7b7fb \
+        8d3a801e87a2c6653bf0e27707063914 \
+        407db44e2d79447ab5c1233af1965f65 \
+        a2d9ab7f676b3a74a324fc1eda0a911d \
+        4f0b3b5b14456fe9a73b447de3765caa \
+        bd46d74e3296bd8a444d731bb10c1738"
+DOWNLOAD_x86_64=""
+MD5SUM_x86_64=""
+REQUIRES="openmpi"
+MAINTAINER="Giancarlo Dessi"
+EMAIL="slack@giand.it"
diff --git a/academic/lammps/slack-desc b/academic/lammps/slack-desc
new file mode 100644
index 0000000000..c082c858ab
--- /dev/null
+++ b/academic/lammps/slack-desc
@@ -0,0 +1,19 @@
+# HOW TO EDIT THIS FILE:
+# The "handy ruler" below makes it easier to edit a package description.
+# Line up the first '|' above the ':' following the base package name, and
+# the '|' on the right side marks the last column you can put a character in.
+# You must make exactly 11 lines for the formatting to be correct.  It's also
+# customary to leave one space after the ':' except on otherwise blank lines.
+
+      |-----handy-ruler------------------------------------------------------|
+lammps: lammps (LAMMPS Molecular Dynamics Simulator)
+lammps:
+lammps: LAMMPS stands for
+lammps: Large-scale Atomic/Molecular Massively Parallel Simulator.
+lammps: It was developed at Sandia National Laboratories (US Department of 
+lammps: Energy) and is designed to run efficiently on parallel computers.
+lammps:
+lammps:
+lammps: Home page: https://www.lamps.org
+lammps:
+lammps: