Commit d133167b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

Merge branch 'master' of https://github.com/albapa/lammps into small-changes 

USER-QUIP related improvements from github user albapa. This closes #198
parents f9f955d5 8ea06337

examples/USER/quip/in.gap

+0 −1
Original line number Diff line number Diff line
@@ -18,6 +18,5 @@ thermo 10 
timestep	0.001



dump		1 all custom 10 dump.gap id fx fy fz

dump_modify     1 format "%d %20.15g  %20.15g %20.15g"



run		40

examples/USER/quip/in.sw

+0 −1
Original line number Diff line number Diff line
@@ -18,6 +18,5 @@ thermo 10 
timestep	0.001



dump		1 all custom 10 dump.sw id fx fy fz

dump_modify     1 format "%d %20.15g  %20.15g %20.15g"



run		1

lib/quip/Makefile.lammps

+3 −1
Original line number Diff line number Diff line
@@ -13,8 +13,10 @@ $(error Environment variable QUIP_ARCH must be set.) 
endif



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

include ${QUIP_ROOT}/Makefile.rules



quip_SYSLIB = -lquip

quip_SYSLIB += ${NETCDF_SYSLIBS}

quip_SYSLIB += ${MATH_LINKOPTS}



ifeq (${F95},gfortran)
@@ -25,4 +27,4 @@ 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${QUIP_ROOT}/build/${QUIP_ARCH} -L${QUIP_ROOT}/src/FoX-4.0.3/objs.${QUIP_ARCH}/lib
 
quip_SYSPATH = -L${QUIP_ROOT}/build/${QUIP_ARCH}

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