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cp2k/tests/Fist
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gabriele16 3a7d65476c enable allegro/nequip to work with float32 and float64 
tests for nequip, allegro double prec.

include torch allow_tf32

included torch freeze model

updated energy of nequip water test with double prec.

nequip/allegro: update parsing input and torch api
2023-05-25 10:57:29 +02:00
..
EAM_LIB precommit: Switch from markdownlint to mdformat 2022-11-06 16:15:27 +01:00
regtest-1-1 do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
regtest-1-2 Do not print spline information 2023-05-05 18:20:33 +02:00
regtest-1-3 Do not print spline information 2023-05-05 18:20:33 +02:00
regtest-1-4 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-2 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-3 Do not print spline information 2023-05-05 18:20:33 +02:00
regtest-4 Adjust tolerances of H2O-meta-combine.inp, CH_grad_admm_none.inp, and N2_t14.inp 2022-04-01 15:34:05 +02:00
regtest-5 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-5-vib Change units for IR intensities in MODE_SELECTIVE calculations (#1938) 2022-02-10 12:28:15 +01:00
regtest-6 Adjust tolerance of TABPOT tests 2022-10-09 20:56:58 +02:00
regtest-7-1 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-7-2 Add COMPONENTS and drop NDIGITS keyword in stress tensor output, adjust regression test types and tolerances 2020-10-15 14:10:58 +02:00
regtest-8 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-9 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-10 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-11 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-12 Do not print Hessian 2023-05-05 18:20:33 +02:00
regtest-13 Enable parsing of simple functions 2023-05-21 07:18:56 +02:00
regtest-14 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-15 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
regtest-16 Motion: Simplify NPT_IA ensemble 2022-03-13 22:42:56 +01:00
regtest-allegro enable allegro/nequip to work with float32 and float64 2023-05-25 10:57:29 +02:00
regtest-excl-G do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
regtest-excl-R do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
regtest-field do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
regtest-gauss do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
regtest-nequip enable allegro/nequip to work with float32 and float64 2023-05-25 10:57:29 +02:00
regtest-opt Add cell symmetry keyword hexagonal_gamma_120 2023-04-29 09:42:08 +02:00
regtest-plumed2 Stabilize Fist/regtest-plumed2/water.inp 2022-04-13 21:14:44 +02:00
regtest-pol Accelerate test 2021-10-19 13:27:01 +02:00
regtest-quip do_regtest: Make reference values mandatory 2020-01-28 12:07:44 +01:00
regtest-spgr Motion: Use existing printkey for space group output 2021-02-23 17:48:52 +01:00
sample_cp2k * Optionally read CP2K COORD section from an external file 2011-01-17 16:50:30 +00:00
sample_crd bug fix for K (amber FF) (Letif) 2013-05-02 09:17:10 +00:00
sample_pdb new regtests for reaction path colvar 2010-01-25 17:24:51 +00:00
sample_pot Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
sample_psf Forcefield: Add table potential type TABPOT 2022-10-07 18:11:36 +02:00
sample_top bug fix for K (amber FF) (Letif) 2013-05-02 09:17:10 +00:00
sample_xyz Forcefield: Add table potential type TABPOT 2022-10-07 18:11:36 +02:00
aala.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
al2o3.inp Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
al2o3_rhombo.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
argon.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
argon_npt.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
butane.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
C11H24.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
deca_ala.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
ethene.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
glyala_wat.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
H2O-32_ewald.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
H2O-32_NPT.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
H2O-32_PME.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
H2O-32_SPME.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
pot_input.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water3.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water512.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water8192.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water_1.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water_2.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00
water_IPBV.inp clening cell type (removing everything connected with units), removing UNIT keyword 2008-11-25 10:57:52 +00:00