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Regtest: suppress wavefunction restart file in some huge tests (#4983)

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HE Zilong 2026-03-22 03:51:52 +08:00 • committed by GitHub
parent 1155b05826
commit ef7d4745b6
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9 changed files with 29 additions and 19 deletions
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18
tests/HUGE_TESTS_SUPPRESSIONS
View file

@ -4,9 +4,6 @@
# Legacy entries. TODO: Please fix.
# Test produced 21.61 MiB of output.
QS/regtest-kp-1/c_5.inp
# Test produced 9.98 MiB of output.
QS/regtest-ot/H2O-geo-ot-lumo-all.inp
@ -34,15 +31,9 @@ QS/regtest-embed/H2O_H2_pbe_mp2.inp
# Test produced 7.22 MiB of output.
QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp
# Test produced 7.15 MiB of output.
xTB/regtest-3/si_print.inp
# Test produced 7.09 MiB of output.
QS/regtest-gpw-1/Ne_debug.inp
# Test produced 6.93 MiB of output.
xTB/regtest-3/si_kp.inp
# Test produced 6.61 MiB of output.
QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp
@ -55,9 +46,6 @@ SE/regtest-2-1/hcl_ot.inp
# Test produced 5.62 MiB of output.
Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp
# Test produced 5.59 MiB of output.
xTB/regtest-5/ice2.inp
# Test produced 5.03 MiB of output.
QS/regtest-ot-1/H2O-print.inp
@ -94,9 +82,6 @@ Fist/regtest-12/argon_opt_cell_ks.inp
# Test produced 3.79 MiB of output.
Fist/regtest-1-2/multi_frag.inp
# Test produced 3.73 MiB of output.
QS/C.inp
# Test produced 3.69 MiB of output.
QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp
@ -127,9 +112,6 @@ Fist/regtest-1-2/multi_frag_check.inp
# Test produced 3.10 MiB of output.
QS/regtest-rtp-3/wfn_mix_loc-1.inp
# Test produced 2.99 MiB of output.
xTB/regtest-5/Ru_geo.inp
# Test produced 2.91 MiB of output.
Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp

2
tests/QS/regtest-kp-1/TEST_FILES.toml
View file

@ -8,7 +8,7 @@
"c_3.inp" = [{matcher="E_total", tol=2e-14, ref=-45.66762356227670}]
"c_4.inp" = [{matcher="E_total", tol=3e-14, ref=-45.66762356227670}]
"c_5.inp" = [{matcher="E_total", tol=3e-14, ref=-46.02680478900018}]
"c_6.inp" = [{matcher="E_total", tol=3e-14, ref=-45.65758013574263}]
"c_6.inp" = [{matcher="E_total", tol=3e-14, ref=-46.02680478900022}]
"c_gapw.inp" = [{matcher="E_total", tol=2e-13, ref=-302.06260708591526}]
"c_gapwxc.inp" = [{matcher="E_total", tol=1e-12, ref=-45.66746891467081}]
"cn_1.inp" = [{matcher="E_total", tol=5e-12, ref=-49.26750485181102}]

4
tests/QS/regtest-kp-1/c_5.inp
View file

@ -29,6 +29,10 @@
ALPHA 0.70
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PADE

4
tests/xTB/regtest-3/si_band.inp
View file

@ -28,6 +28,10 @@
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC

4
tests/xTB/regtest-3/si_dos.inp
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@ -24,6 +24,10 @@
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC

4
tests/xTB/regtest-3/si_kp.inp
View file

@ -28,6 +28,10 @@
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC

4
tests/xTB/regtest-3/si_print.inp
View file

@ -53,6 +53,10 @@
METHOD BROYDEN_MIXING
NBUFFER 10
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR
ELECTRONIC_TEMPERATURE 1000
METHOD FERMI_DIRAC

4
tests/xTB/regtest-5/Ru_geo.inp
View file

@ -47,6 +47,10 @@
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC

4
tests/xTB/regtest-5/ice2.inp
View file

@ -33,6 +33,10 @@
ALPHA 0.75
METHOD DIRECT_P_MIXING
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&END DFT
&PRINT