lammps

reference

update data file with pre-style marker versions

2014-03-07 15:02:30 +01:00

benzene-class1.car

small tweak, test for multi-molecule

2013-07-12 16:09:48 +02:00

benzene-class1.mdf

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2a.car

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2a.mdf

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2b.car

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

benzene-class2b.mdf

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

cnt-hexagonal-class1.car

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

cnt-hexagonal-class1.mdf

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

cnt-hexagonal-class2a.car

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

cnt-hexagonal-class2a.mdf

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

cnt-hexagonal-class2b.car

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

cnt-hexagonal-class2b.mdf

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

crambin-class1.car

added nylon and crambin examples with support for regtester

2013-07-12 17:31:10 +02:00

crambin-class1.mdf

added nylon and crambin examples with support for regtester

2013-07-12 17:31:10 +02:00

data-compare.pl

step version number of data file comparison tool

2013-08-02 19:19:52 +02:00

ethane-class1.car

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

ethane-class1.mdf

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

ethane-class2a.car

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

ethane-class2a.mdf

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

ethane-class2b.car

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

ethane-class2b.mdf

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

ethane-oplsaa.car

import and adapt changes from jeff greathouse to support opls-aa

2013-08-02 13:13:01 +02:00

ethane-oplsaa.mdf

import and adapt changes from jeff greathouse to support opls-aa

2013-08-02 13:13:01 +02:00

h2-h2o-class1.car

small tweak, test for multi-molecule

2013-07-12 16:09:48 +02:00

h2-h2o-class1.mdf

next test example: one hydrogen and one water

2013-07-11 20:59:48 +02:00

h2-h2o-class2b.car

small tweak, test for multi-molecule

2013-07-12 16:09:48 +02:00

h2-h2o-class2b.mdf

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

hap_crystal-class1.car

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hap_crystal-class1.mdf

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hap_crystal-class2b.car

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hap_crystal-class2b.mdf

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

hydrogen-class1.car

add new regression test suite for msi2lmp and one pair of tests

2013-07-11 19:47:50 +02:00

hydrogen-class1.mdf

add new regression test suite for msi2lmp and one pair of tests

2013-07-11 19:47:50 +02:00

hydrogen-class2a.car

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

hydrogen-class2a.mdf

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

in.benzene-class1

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

in.benzene-class2a

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

in.benzene-class2b

add set of benzene molecule tests

2013-07-12 15:08:06 +02:00

in.cnt-hexagonal-class1

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

in.cnt-hexagonal-class2a

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

in.cnt-hexagonal-class2b

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

in.crambin-class1

remove old references and add input files

2013-07-12 17:52:31 +02:00

in.ethane-class1

rename class2 reference files, too

2013-07-12 00:06:15 +02:00

in.ethane-class2a

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

in.ethane-class2b

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

in.ethane-oplsaa

import and adapt changes from jeff greathouse to support opls-aa

2013-08-02 13:13:01 +02:00

in.h2-h2o-class1

next test example: one hydrogen and one water

2013-07-11 20:59:48 +02:00

in.h2-h2o-class2b

fix typos

2013-07-11 23:57:49 +02:00

in.hap_crystal-class1

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

in.hap_crystal-class2b

added new test case for class1 and class2

2013-10-08 18:34:35 +02:00

in.hydrogen-class1

add new regression test suite for msi2lmp and one pair of tests

2013-07-11 19:47:50 +02:00

in.hydrogen-class2a

fix typos

2013-07-11 23:57:49 +02:00

in.naphthalene-class1

new test added naphthalene

2013-07-12 16:09:19 +02:00

in.naphthalene-class2a

new test added naphthalene

2013-07-12 16:09:19 +02:00

in.naphthalene-class2b

new test added naphthalene

2013-07-12 16:09:19 +02:00

in.nylon-class1

remove old references and add input files

2013-07-12 17:52:31 +02:00

in.phen3_cff97-class1

remove old references and add input files

2013-07-12 17:52:31 +02:00

in.PyAC_bulk-clayff

add contributed test for triclinic and clayff

2013-07-18 22:12:17 +02:00

in.water-class1

add second test example: water

2013-07-11 20:33:50 +02:00

in.water-class2b

fix typos

2013-07-11 23:57:49 +02:00

naphthalene-class1.car

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class1.mdf

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2a.car

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2a.mdf

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2b.car

new test added naphthalene

2013-07-12 16:09:19 +02:00

naphthalene-class2b.mdf

new test added naphthalene

2013-07-12 16:09:19 +02:00

nylon-class1.car

added nylon and crambin examples with support for regtester

2013-07-12 17:31:10 +02:00

nylon-class1.mdf

added nylon and crambin examples with support for regtester

2013-07-12 17:31:10 +02:00

phen3_cff97-class1.car

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

phen3_cff97-class1.mdf

finish conversion of original reference inputs to new scheme

2013-07-12 17:49:02 +02:00

PyAC_bulk-clayff.car

add contributed test for triclinic and clayff

2013-07-18 22:12:17 +02:00

PyAC_bulk-clayff.mdf

add contributed test for triclinic and clayff

2013-07-18 22:12:17 +02:00

runtests.sh

add second test case with triclinic cell

2014-03-06 18:08:12 -05:00

water-class1.car

add second test example: water

2013-07-11 20:33:50 +02:00

water-class1.mdf

add second test example: water

2013-07-11 20:33:50 +02:00

water-class2b.car

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00

water-class2b.mdf

split class two tests into two variants 2a and 2b with pcff and compass

2013-07-11 23:56:21 +02:00