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Fix slow tests

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Ole Schütt 2026-01-02 15:22:39 +01:00 • committed by Ole Schütt
parent ea09ec711c
commit 4e4045cf90
6 changed files with 12 additions and 9 deletions
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4
tests/QS/regtest-as-dft/TEST_FILES.toml
View file

@ -27,6 +27,6 @@
#h2_manual_UKS_1+2.inp 1 1e-12 -1.15195791735218
#h2_manual_UKS_1+2.inp 92 1e-8 8.52511231
"h2_manual_UKS_1+2.inp" = [{matcher="M092", tol=1e-8, ref=8.52386602}]
"h2_lr_trunc.inp" = [{matcher="M092", tol=1e-8, ref=6.67878293}]
"h2_as_xc_section.inp" = [{matcher="M092", tol=1e-8, ref=6.69976941}]
"h2_lr_trunc.inp" = [{matcher="M092", tol=1e-8, ref=6.68026227}]
"h2_as_xc_section.inp" = [{matcher="M092", tol=1e-8, ref=6.70128392}]
#EOF

4
tests/QS/regtest-as-dft/h2_as_xc_section.inp
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@ -19,7 +19,7 @@
PERIODICITY 1 1 1
&END ERI
&ERI_GPW
CUTOFF 250
CUTOFF 150
&END ERI_GPW
&FCIDUMP
FILENAME __STD_OUT__
@ -49,7 +49,7 @@
&END XC
&END ACTIVE_SPACE
&MGRID
CUTOFF 300
CUTOFF 200
&END MGRID
&POISSON
PERIODIC XYZ

4
tests/QS/regtest-as-dft/h2_lr_trunc.inp
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@ -19,14 +19,14 @@
PERIODICITY 1 1 1
&END ERI
&ERI_GPW
CUTOFF 250
CUTOFF 150
&END ERI_GPW
&FCIDUMP
FILENAME __STD_OUT__
&END FCIDUMP
&END ACTIVE_SPACE
&MGRID
CUTOFF 300
CUTOFF 200
&END MGRID
&POISSON
PERIODIC XYZ

2
tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml
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@ -5,7 +5,7 @@
# for details see cp2k/tools/do_regtest
# Check noncollinear kernel for optimizations using LDA, GGA and global Hybrid functional
"h2o_pade_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.83108497678968}]
"h2o_pbe_opt.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.93971229185894}]
"h2o_pbe_opt.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.93819797172962}]
"h2o_pbe0_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.92940602177875}]
#
#EOF

4
tests/QS/regtest-tddfpt-sf-force/h2o_pbe_opt.inp
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@ -19,8 +19,8 @@
STATE 1
&END EXCITED_STATES
&MGRID
CUTOFF 280
REL_CUTOFF 60
CUTOFF 200
REL_CUTOFF 40
&END MGRID
&POISSON
PERIODIC NONE

3
tests/SLOW_TESTS_SUPPRESSIONS
View file

@ -93,4 +93,7 @@ QS/regtest-tddfpt-force-gapw/h2o_t08.inp
QS/regtest-smeagol-1/au-2x2x3-bulk.inp
QS/regtest-smeagol-2/au-1x1x4-bulk.inp
# Workaround for https://github.com/cp2k/cp2k/issues/4319
QS/regtest-gpw-4/H2O_wavelet_XZ.inp
#EOF