git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13151 f3b2605a-c512-4ea7-a41b-209d697bcdaa

lib/README

@@ -1,13 +1,19 @@
-This directory contains libraries that can be linked with when
-building LAMMPS, if particular packages are included in a LAMMPS
-build.  The library itself must be built first, so that a library file
-exists for LAMMPS to link against.
+This directory contains libraries that can be linked to when building
+LAMMPS, if particular packages are included in the LAMMPS build.
+
+Most of these directories contain code for the library; some contain
+a Makefile.lammps file that points to where the library is installed
+elsewhere on your system.  
+
+In either case, the library itself must be installed and/or built
+first, so that the appropriate library files exist for LAMMPS to link
+against.
 
 Each library directory contains a README with additional info about
 how to acquire and/or build the library.  This may require you to edit
 one of the provided Makefiles to make it suitable for your machine.
 
-The libraries included in the LAMMPS distribution are the following:
+The libraries in this directory are the following:
 
 atc           atomistic-to-continuum methods, USER-ATC package
                 from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
@@ -33,6 +39,8 @@ molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
                 from Axel Kohlmeyer (Temple U) and the VMD development team
 qmmm	      quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
+quip          interface to QUIP/libAtoms framework, USER-QUIP package
+                from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
 reax          ReaxFF potential, REAX package
 	        from Adri van Duin (Penn State) and Aidan Thompson (Sandia)
 voronoi       hooks to the Voro++ library, used by compute voronoi/atom command

lib/quip/Makefile.lammps

@@ -0,0 +1,20 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+# include ${QUIP_DIR}/Makefiles/Makefile.${QUIP_ARCH}
+
+F95=$(shell egrep 'F95[ ]*=' ${QUIP_DIR}/Makefiles/Makefile.${QUIP_ARCH} | sed 's/.*F95[ ]*=[ ]*//')
+
+include ${QUIP_DIR}/build.${QUIP_ARCH}/Makefile.inc
+
+quip_SYSLIB = -lquip
+quip_SYSLIB += ${MATH_LINKOPTS}
+
+ifeq (${F95},gfortran)
+	quip_SYSLIB += -lgfortran
+else ifeq (${F95},ifort)
+	quip_SYSLIB += -lifcore -lifport
+else
+$(error fortran compiler >>${F95}<< not recognised. Edit lib/quip/Makefile.lammps to specify the fortran library your linker should link to)
+endif
+
+quip_SYSPATH = -L${QUIP_DIR}/build.${QUIP_ARCH} -L${QUIP_DIR}/FoX-4.0.3/objs.${QUIP_ARCH}/lib

lib/quip/README

@@ -0,0 +1,88 @@
+QUIP library
+
+Albert Bartok-Partay
+apbartok at gmail dot com
+2014
+
+This library provides a plug-in for calling QUIP potentials from
+LAMMPS. The QUIP package should be built separately, and then the
+resulting libraries can be linked to the LAMMPS code. In case of some
+potentials, such as BOP or GAP, third-party packages are needed, which
+must be downloaded and compiled separately. NB: although GAP has to be
+downloaded separately as it is licensed under a different license
+agreement, it is compiled together with the rest of QUIP.
+
+Building LAMMPS with QUIP support:
+
+1) Building QUIP
+1.1) Obtaining QUIP
+
+The most current release of QUIP can be obtained from github: 
+
+$ git clone https://github.com/libAtoms/QUIP.git QUIP
+
+If GAP is needed, it may be downloaded from the `Software' section of
+libatoms.org, after accepting the terms and conditions of the Academic
+License Agreement. Extract the tarball into the QUIP directory.
+
+1.2) Building QUIP
+
+There is a README file in the top-level QUIP directory, but here are
+the main steps.
+
+The Makefiles directory contains a selection of machine- and
+compiler-specific makefiles,
+e.g. Makefile.linux_x86_64_gfortran. Decide which one is most
+appropriate for your system, and edit if necessary. The configuring
+step will use the makefile based on the QUIP_ARCH environment
+variable, i.e. Makefile.${QUIP_ARCH}. The script will create a build
+directory, build.${QUIP_ARCH}, and all the building will happen
+there. First it will ask you some questions about where you keep
+libraries and other stuff.
+
+If you don't use something it is asking for, just leave it blank. NB
+make sure to answer `y' to `Do you want to compile with GAP prediction
+support ? [y/n]'. The answers will be stored in Makefile.inc in the
+build.${QUIP_ARCH} directory, and you can edit them later (e.g. to
+change optimisation or debug options). Note that the default state is
+usually with rather heavy debugging on, including bounds checking,
+which makes the code quite slow. The make command has to be executed
+from the top-level directory. Making `libquip' ensures all the
+necessary libraries will be built.
+
+for example:
+
+$ cd QUIP
+$ export QUIP_DIR=/path/to/QUIP
+$ export QUIP_ARCH=linux_x86_64_gfortran
+$ make config
+$ make libquip
+
+Optionally, do
+$ make test
+to run a test suite.
+
+2) Building LAMMPS
+
+2.1) Adding QUIP support
+Obtain the most recent version of the QUIPforLAMMPS package:
+$ git clone https://github.com/libAtoms/QUIPforLAMMPS
+$ cd QUIPforLAMMPS
+$ make LAMMPS_DIR=/path/to/lammps/directory install
+
+Enter the LAMMPS directory:
+
+$ cd LAMMPS
+$ cd src
+$ make yes-user-quip
+
+2.2) Build LAMMPS according to the instructions on the LAMMPS website.
+
+3) There are two example sets in examples/USER/quip:
+
+- a set of input files to compute the energy of an 8-atom cubic
+  diamond cell of silicon with the Stillinger-Weber potential. Use
+  this to benchmark that the interface is working correctly.
+
+- a set of input files to demonstrate how GAP potentials are specified
+  in a LAMMPS input file to run a short MD.