update and automate the QUIP configuration so that no environment variables are needed

/QUIP

# Settings that the LAMMPS build will import when this package library is used

# include ${QUIP_ROOT}/Makefiles/Makefile.${QUIP_ARCH}

F95=$(shell egrep 'F95[ ]*=' ${QUIP_ROOT}/arch/Makefile.${QUIP_ARCH} | sed 's/.*F95[ ]*=[ ]*//')

# try to guess settings assuming there is a configured QUIP git checkout inside the lib/quip directory

QUIPDIR=$(abspath ../../lib/quip/QUIP)

ifeq (${QUIP_ROOT},)

$(error Environment variable QUIP_ROOT must be set.)

  QUIP_ROOT=$(shell test -d $(QUIPDIR) && echo $(QUIPDIR))

  ifeq (${QUIP_ARCH},)

    QUIP_ARCH=$(notdir $(wildcard $(QUIP_ROOT)/build/*))

  endif

else

# uncomment and set manually or set the corresponding environment variables

#  QUIP_ROOT=

#  QUIP_ARCH=

endif

ifeq (${QUIP_ROOT},)

$(error Environment or make variable QUIP_ROOT must be set.)

endif

ifeq (${QUIP_ARCH},)

$(error Environment variable QUIP_ARCH must be set.)

$(error Environment or make variable QUIP_ARCH must be set.)

endif

F95=$(shell egrep 'F95[ ]*=' ${QUIP_ROOT}/arch/Makefile.${QUIP_ARCH} | sed 's/.*F95[ ]*=[ ]*//')

include ${QUIP_ROOT}/build/${QUIP_ARCH}/Makefile.inc

include ${QUIP_ROOT}/Makefile.rules

endif

quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH}

for example:

$ cd QUIP

$ export QUIP_ROOT=/path/to/QUIP

$ export QUIP_ROOT=${PWD}

$ export QUIP_ARCH=linux_x86_64_gfortran

$ make config

$ make libquip

2) Building LAMMPS

LAMMPS is now shipped with the interface necessary to use QUIP potentials, but

it should be enabled first. Enter the LAMMPS directory:

Edit Makefile.lammps in the lib/quip folder, if necessary.  If you

have cloned, configured, and built QUIP inside this folder, QUIP_ROOT

and QUIP_ARCH should be autodetected, even without having to set

the environment variables.  Otherwise export the environment variables

as shown above or edit Makefile.lammps

LAMMPS ships with a user package containing the interface necessary

to use QUIP potentials, but it needs to be added to the compilation

first. To do that, enter the LAMMPS source directory and type:

$ 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:

3) There are three 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 demonstrating the use of the QUIP pair style

  for a molecular system with pair style hybrid/overlay and different

  exclusion settings for different pair styles. This input is

  for DEMONSTRATION purposes only, and does not simulate a physically

  meaningful system.

- a set of input files to demonstrate how GAP potentials are specified

  in a LAMMPS input file to run a short MD. The GAP parameter file

  gap_example.xml is intended for TESTING purposes only. Potentials can be