Merge branch 'lammps-icms' into qmmm-qe
20a918b68771
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Oct 8 2013, 18:36.

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Merge branch 'lammps-icms' into qmmm-qe

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Oct 8 2013, 18:36

Pushed

junge

Oct 6 2016, 16:49

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPS20a918b68771: Merge branch 'lammps-icms' into qmmm-qe (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Oct 8 2013, 18:36

Commit	Author	Details	Committed
7c2fee933eca	Axel Kohlmeyer	added new test case for class1 and class2	Oct 8 2013
e8653aaafdca	Axel Kohlmeyer	add contributed parameters	Oct 8 2013
db31687e64ab	Axel Kohlmeyer	update version number in written data file	Oct 8 2013
05dd9fe9fb5d	Axel Kohlmeyer	msi2lmp bugfix and cleanup	Oct 8 2013

				Path
	M			tools/msi2lmp/README
	M			tools/msi2lmp/frc_files/pcff.frc
	M			tools/msi2lmp/src/Forcefield.h
	M			tools/msi2lmp/src/MakeLists.c
	M			tools/msi2lmp/src/ReadFrcFile.c
	M			tools/msi2lmp/src/SearchAndFill.c
	M			tools/msi2lmp/src/WriteDataFile.c
	M			tools/msi2lmp/src/msi2lmp.c
	M			tools/msi2lmp/src/msi2lmp.h
	A			tools/msi2lmp/test/hap_crystal-class1.car
	A			tools/msi2lmp/test/hap_crystal-class1.mdf
	A			tools/msi2lmp/test/hap_crystal-class2b.car
	A			tools/msi2lmp/test/hap_crystal-class2b.mdf
	P			tools/msi2lmp/test/in.hap_crystal-class1 Copied from tools/msi2lmp/test/in.h2-h2o-class1
	P			tools/msi2lmp/test/in.hap_crystal-class2b Copied from tools/msi2lmp/test/in.ethane-class2b
	A			tools/msi2lmp/test/reference/hap_crystal-class1.data
	A			tools/msi2lmp/test/reference/hap_crystal-class1.data2
	A			tools/msi2lmp/test/reference/hap_crystal-class2b.data
	A			tools/msi2lmp/test/reference/hap_crystal-class2b.data2
	M			tools/msi2lmp/test/runtests.sh