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EAM_LIB
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Format Markdown files to comply with Linter
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2020-08-25 12:57:37 +02:00 |
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regtest-1-1
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-1-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-1-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-1-4
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-2
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-3
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-4
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Adjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp
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2022-04-01 15:34:05 +02:00 |
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regtest-5
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-5-vib
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Change units for IR intensities in MODE_SELECTIVE calculations (#1938)
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2022-02-10 12:28:15 +01:00 |
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regtest-6
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-7-1
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-7-2
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Add COMPONENTS and drop NDIGITS keyword in stress tensor output, adjust regression test types and tolerances
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2020-10-15 14:10:58 +02:00 |
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regtest-8
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-9
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Remove tabs and trailing spaces
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regtest-10
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-11
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-12
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-13
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-14
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-15
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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regtest-16
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Motion: Simplify NPT_IA ensemble
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2022-03-13 22:42:56 +01:00 |
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regtest-excl-G
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-excl-R
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-field
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-gauss
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-opt
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Adjust tolerance
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2021-02-08 18:43:47 +01:00 |
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regtest-plumed2
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Stabilize Fist/regtest-plumed2/water.inp
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2022-04-13 21:14:44 +02:00 |
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regtest-pol
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Accelerate test
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2021-10-19 13:27:01 +02:00 |
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regtest-quip
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do_regtest: Make reference values mandatory
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2020-01-28 12:07:44 +01:00 |
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regtest-spgr
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Motion: Use existing printkey for space group output
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2021-02-23 17:48:52 +01:00 |
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sample_cp2k
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* Optionally read CP2K COORD section from an external file
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2011-01-17 16:50:30 +00:00 |
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sample_crd
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bug fix for K (amber FF) (Letif)
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2013-05-02 09:17:10 +00:00 |
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sample_pdb
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new regtests for reaction path colvar
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2010-01-25 17:24:51 +00:00 |
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sample_pot
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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sample_psf
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new regtests for reaction path colvar
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2010-01-25 17:24:51 +00:00 |
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sample_top
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bug fix for K (amber FF) (Letif)
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2013-05-02 09:17:10 +00:00 |
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sample_xyz
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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aala.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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al2o3.inp
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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al2o3_rhombo.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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argon.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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argon_npt.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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butane.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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C11H24.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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deca_ala.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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ethene.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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glyala_wat.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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H2O-32_ewald.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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H2O-32_NPT.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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H2O-32_PME.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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H2O-32_SPME.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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pot_input.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water3.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water512.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water8192.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water_1.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water_2.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
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water_IPBV.inp
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clening cell type (removing everything connected with units), removing UNIT keyword
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2008-11-25 10:57:52 +00:00 |
