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Dashboard fixes on top of #913 (#916)
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@hfp
hfp committed May 14, 2020
1 parent 542d4af commit 40deda8
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Showing 7 changed files with 10 additions and 10 deletions.
2 changes: 1 addition & 1 deletion tests/QS/regtest-bs/TEST_FILES
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Expand Up @@ -7,6 +7,6 @@
cu2cl6_m1_std.inp 1 2e-11 -183.77482833928417
cu2cl6_m3_std.inp 1 8e-11 -169.43148332807669
cu2cl6_m1_clp6cud9.inp 1 5e-13 -183.98920658853234
cu2cl6_m3_clp6cud9.inp 1 5e-13 -183.76051965979829
cu2cl6_m3_clp6cud9.inp 1 7e-13 -183.76051965979829
o2.inp 1 5e-13 -31.67129696553070
#EOF
4 changes: 2 additions & 2 deletions tests/QS/regtest-gpw-4/TEST_FILES
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Expand Up @@ -8,7 +8,7 @@ H2O-5.inp 1 2e-14
# the added_MOs keyword
H2O-6.inp 1 2e-14 -17.14603641519601
# tests BFGS and LBFGS and CG
H2-geo-1.inp 1 2e-11 -0.58531808517407002
H2-geo-1.inp 1 3e-11 -0.58531808517407002
H2-geo-2.inp 1 2e-14 -1.12365243716354
H2-geo-3.inp 1 4e-14 -1.12364549811055
H2-geo-4.inp 1 8e-13 -1.09108573600833
Expand All @@ -34,7 +34,7 @@ spin_restraint.inp 1 9e-11 -
#New grouping colvar
H2O-meta_g.inp 1 2e-14 -17.16168353866058
#Colvar for hydronium
H2O-meta_hydro.inp 1 1e-13 -77.65379785769734
H2O-meta_hydro.inp 1 2e-13 -77.65379785769734
#NPT ensemble with QS
H2O-7.inp 1 3e-14 -17.14737299451047
#test wavelet based poisson solver for different boundary conditions
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2 changes: 1 addition & 1 deletion tests/QS/regtest-gpw-5/TEST_FILES
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Expand Up @@ -6,7 +6,7 @@
# mixing procedures nr. 1
si8_pmix.inp 1 7e-14 -31.29234300650718
si8_kerker.inp 1 1e-13 -31.15224294859119
si8_pulay.inp 1 1e-13 -31.16058546019718
si8_pulay.inp 1 2e-13 -31.16058546019718
si8_broy.inp 1 7e-14 -31.14863007620936
si8_pulay_md.inp 1 2e-14 -31.16148751713639
si8_pulay_skip.inp 1 5e-14 -31.16145405092692
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6 changes: 3 additions & 3 deletions tests/QS/regtest-gpw-8/TEST_FILES
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Expand Up @@ -6,7 +6,7 @@ si8_broy_wc.inp 23 2e-06
si8_broy_wc_crazy.inp 23 1e-06 149.47492853430001
si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048799
# block Davidson diagonalization
si8_broy_dav_t300.inp 1 3e-12 -30.971242893996461
si8_broy_dav_t300.inp 1 3e-12 -30.971242894115930
si8_broy_dav_t300_r.inp 1 1e-13 -31.065361047969130
si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031
si8_broy_dav_t300_lsd.inp 1 1e-13 -30.973002070972000
Expand All @@ -22,6 +22,6 @@ mao_3.inp 1 1e-10 -
mao_4.inp 1 1e-10 -16.764831871997369
mao_5.inp 1 1e-10 -17.154246373196706
#
local_energy.inp 1 1e-10 -34.30165995964953
local_stress.inp 1 1e-10 -31.06560242710610
local_energy.inp 1 1e-10 -34.301659959649530
local_stress.inp 1 1e-10 -31.065602427106100
#EOF
2 changes: 1 addition & 1 deletion tests/QS/regtest-mp2-grad/TEST_FILES
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@@ -1,5 +1,5 @@
H2O_grad_mme.inp 11 4e-09 -16.766973106034889
H2O_grad_gpw.inp 11 2e-08 -16.990049628200634
H2O_grad_gpw.inp 11 3e-08 -16.990049628200634
H2_H2_no_freeHFX.inp 11 3e-14 -2.307711033963856
O2_dyn.inp 11 2e-11 -31.519148246527102
O2_dyn_mme.inp 72 1e-8 0.50585576
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2 changes: 1 addition & 1 deletion tests/QS/regtest-ot-2/TEST_FILES
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Expand Up @@ -14,7 +14,7 @@ N3-4.inp 1 3e-11 -
N3-5.inp 1 5e-11 -29.506368574290280
N3-6.inp 1 2e-10 -29.471559007370779
N3-7.inp 1 4e-11 -29.342459964811640
N3-8.inp 1 1e-11 -27.495888805583650
N3-8.inp 1 2e-11 -27.495888805583650
N3-9.inp 1 8e-07 -29.518552099878299
N3-10.inp 1 1E-12 -29.768854965665940
# further sics
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2 changes: 1 addition & 1 deletion tests/xTB/regtest-2/TEST_FILES
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Expand Up @@ -9,7 +9,7 @@ H2O-field-gopt-lsd.inp 1 4e-12
H2O-field.inp 0 4e-13
H2O-field-lsd.inp 1 4e-14 -5.76948986131183
HF-field.inp 1 1e-12 -5.62817044142137
HF-field-gopt.inp 1 1e-09 -5.66007154383399
HF-field-gopt.inp 1 5e-09 -5.66007154383399
HF-field-debug.inp 0 1e-12
HF-dfilter-debug.inp 0 1e-12
HF-dfield-gopt.inp 1 1e-09 -5.66113975858277
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