merging stable and exaalt branches into exaaltstable

lib/latte/Makefile.lammps.gfortran

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+# Settings that the LAMMPS build will import when this package is installed
+# Change all the flags and paths accordingly
+# If using PROGRESS/BML set PROGRESS to ON 
+# For more information about these libraries see: 
+# BML: https://github.com/qmmd/bml
+# PROGRESS: https://github.com/losalamos/qmd-progress
+# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download 
+
+latte_PATH = ${HOME}/LATTE
+progress_PATH = ${HOME}/qmd-progress
+bml_PATH = ${HOME}/bml
+metis_PATH = ${HOME}/Programs/metis-5.1.0
+
+latte_SYSINC  = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
+
+#latte_SYSLIB  = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+#								-lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \
+#								-lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm 
+
+latte_SYSLIB  = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+								-llapack -lblas 
+
+# Uncomment the following line to use PROGRESS/BML and metis.
+#latte_SYSLIB  += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml 
+#latte_SYSLIB  += -L${metis_PATH}/install -lmetis 
+
+

lib/latte/Makefile.lammps.gfortran.dev

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+# Settings that the LAMMPS build will import when this package is installed
+# Change all the flags and paths accordingly
+# If using PROGRESS/BML set PROGRESS to ON 
+# For more information about these libraries see: 
+# BML: https://github.com/qmmd/bml
+# PROGRESS: https://github.com/losalamos/qmd-progress
+# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download 
+
+latte_PATH = ${HOME}/LATTE_dev
+progress_PATH = ${HOME}/qmd-progress
+bml_PATH = ${HOME}/bml
+metis_PATH = ${HOME}/Programs/metis-5.1.0
+
+latte_SYSINC  = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
+
+#latte_SYSLIB  = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+#								-lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \
+#								-lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm 
+
+latte_SYSLIB  = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
+								-llapack -lblas 
+
+# Uncomment the following line to use PROGRESS/BML and metis.
+latte_SYSLIB  += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml 
+#latte_SYSLIB  += -L${metis_PATH}/install -lmetis 
+
+

lib/latte/Makefile.lammps.ifort

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+# Settings that the LAMMPS build will import when this package is installed
+# Change all the flags and paths accordingly
+# If using PROGRESS/BML set PROGRESS to ON 
+# For more information about these libraries see: 
+# BML: https://github.com/qmmd/bml
+# PROGRESS: https://github.com/losalamos/qmd-progress
+# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download 
+
+latte_PATH = ${HOME}/LATTE
+progress_PATH = ${HOME}/qmd-progress
+bml_PATH = ${HOME}/bml
+metis_PATH = ${HOME}/Programs/metis-5.1.0
+
+latte_SYSINC  = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
+latte_SYSLIB  = -openmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a \
+								-lifcore -lsvml -lompstub -limf -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_intel_lp64 \
+                -lmkl_intel_thread -lmkl_core -lmkl_intel_thread -lpthread -openmp -O0 \
+
+# Alternative linking line
+#latte_SYSLIB  = -qopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a \
+#                -L${MKLROOT}/lib/intel64 -lifcore -lsvml  -lifport -mkl=parallel -lpthread -qopenmp -O0 \
+
+# Uncomment the following line to use PROGRESS/BML
+#latte_SYSLIB  += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml -L${metis_PATH}/install -lmetis 
+# Uncomment the following line to use PROGRESS/BML
+latte_SYSLIB  += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml -L${metis_PATH}/install -lmetis 
+
+
+latte_SYSPATH = -L/opt/intel/composer_xe_2013_sp1.2.144/compiler/lib/intel64

lib/latte/README

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+This directory contains build settings for the LATTE library which
+is required to use the LATTE package and its fix latte command in a
+LAMMPS input script.
+
+Information about the LATTE DFTB code can be found at: 
+https://github.com/losalamos/LATTE 
+
+The LATTE development effort is led by Marc Cawkwell and
+Anders Niklasson at Los Alamos National Laboratory.
+
+To download, build, and install LATTE as a library on your system,
+follow these steps: 
+  
+- Download or clone the LATTE source code from: 
+  https://github.com/losalamos/LATTE. 
+
+- Modify the makefile.CHOICES according to your system architecture 
+  and compilers.
+ 
+- Set the MAKELIB flag to ON in makefile.CHOICES and finally, build the 
+  code with the make command. 
+
+Note that if you unpack and build LATTE in this directory and you
+download a new LAMMPS tarball, the files you have added here will be
+lost. So you likely want to build it somewhere else. The recommended 
+place is the home directory.
+
+To build LAMMPS with the LATTE library you should follow the following 
+instructions:
+
+- copy makefile.lammps.* to makefile.lammps in the /lammps/lib/latte directory. 
+
+- Change the path, flags and compilers on the makefile.lammps according 
+  to your compilers, architecture and the LATTE location.
+
+- Finally, you should execute the following commands: 
+  $ cd lammps/src
+  $ make yes-latte
+  $ make g++ (or whatever target you wish)
+
+Note that the Makefile.lammps file in this directory is required to
+allow the LAMMPS build to find the necessary LATTE files.  You should
+not normally need to edit this file.