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small fixes for testing (#5177)

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Co-authored-by: Johann Pototschnig <j.pototschnig@hzdr.de>
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Johann Potot. 2026-05-13 18:05:44 +02:00 • committed by GitHub
parent 1641128544
commit 1233a2ca2a
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16 changed files with 29 additions and 25 deletions
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2
tests/DFTB/regtest-scc/TEST_FILES.toml
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@ -2,7 +2,7 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
"ch2o-1.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.7625096274801404}]
"ch2o_tblite_mixer.inp" = [{matcher="E_total", tol=1.0E-09, ref=-5.75878702944325}]
"ch2o_tblite_mixer.inp" = [{matcher="E_total", tol=3.0E-08, ref=-5.75878702944325}]
# not yet implemented
# isolated system..
"ch2o-2.inp" = [{matcher="E_total", tol=1.0E-14, ref=-5.75087368892706}]

2
tests/DFTB/regtest-scc/ch2o_tblite_mixer.inp
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@ -36,7 +36,7 @@
&END DFTB
&END QS
&SCF
EPS_SCF 1.0E-10
EPS_SCF 1.0E-9
MAX_SCF 500
SCF_GUESS CORE
&END SCF

2
tests/QS/regtest-gpw-8/TEST_FILES.toml
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@ -7,7 +7,7 @@
"si8_broy_wc_crazy_ene.inp" = [{matcher="M023", tol=2e-06, ref=154.4040134571}]
# block Davidson diagonalization
"si8_broy_dav_t300.inp" = [{matcher="E_total", tol=6e-12, ref=-30.971242894115930}]
"si8_modified_broy_dav_t300.inp" = [{matcher="E_total", tol=6e-12, ref=-30.906865643982179}]
"si8_modified_broy_dav_t300.inp" = [{matcher="E_total", tol=6e-11, ref=-30.906865643982179}]
"si8_broy_dav_t300_r.inp" = [{matcher="E_total", tol=1e-13, ref=-31.065361047969130}]
"si8_broy_dav_t5000_r.inp" = [{matcher="E_total", tol=2e-10, ref=-31.158514641268031}]
"si8_broy_dav_t300_lsd.inp" = [{matcher="E_total", tol=1e-13, ref=-30.973002070972000}]

22
tests/QS/regtest-kp-1-spg/TEST_FILES.toml Normal file
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@ -0,0 +1,22 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
# spglib-dependent tests
"c_cell_opt_kpsym_guard.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_debug_kpsym_default.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=4}]
"c_debug_kpsym_full.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=3}]
"c_geo_opt_kpsym_spglib.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_spglib_backend_gamma_real_wfn.inp" = [{matcher="E_total", tol=1e-13, ref=-45.10384660417728},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_spglib_sym_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
"h_spglib_sym_red_restart.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34916647312477}]
"h_hex_c3_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-9.17691856252346},
{matcher="N_special_kpoints", tol=0.0, ref=9}]
"h_hex_c3_gamma_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41333967352940},
{matcher="N_special_kpoints", tol=0.0, ref=8}]
"h_hex_c3_gamma_macdonald_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41375200649571},
{matcher="N_special_kpoints", tol=0.0, ref=12}]
#EOF

0
tests/QS/regtest-kp-1/c_cell_opt_kpsym_guard.inp → tests/QS/regtest-kp-1-spg/c_cell_opt_kpsym_guard.inp
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0
tests/QS/regtest-kp-1/c_debug_kpsym_default.inp → tests/QS/regtest-kp-1-spg/c_debug_kpsym_default.inp
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0
tests/QS/regtest-kp-1/c_debug_kpsym_full.inp → tests/QS/regtest-kp-1-spg/c_debug_kpsym_full.inp
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1
tests/QS/regtest-kp-1/c_geo_opt_kpsym_spglib.inp → tests/QS/regtest-kp-1-spg/c_geo_opt_kpsym_spglib.inp
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@ -35,6 +35,7 @@
METHOD GPW
&END QS
&SCF
CHOLESKY OFF
EPS_SCF 1.0E-6
IGNORE_CONVERGENCE_FAILURE
MAX_SCF 6

0
tests/QS/regtest-kp-1/c_spglib_backend_gamma_real_wfn.inp → tests/QS/regtest-kp-1-spg/c_spglib_backend_gamma_real_wfn.inp
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0
tests/QS/regtest-kp-1/h_hex_c3_gamma_macdonald_spglib.inp → tests/QS/regtest-kp-1-spg/h_hex_c3_gamma_macdonald_spglib.inp
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0
tests/QS/regtest-kp-1/h_hex_c3_gamma_spglib.inp → tests/QS/regtest-kp-1-spg/h_hex_c3_gamma_spglib.inp
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0
tests/QS/regtest-kp-1/h_hex_c3_sym_red.inp → tests/QS/regtest-kp-1-spg/h_hex_c3_sym_red.inp
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0
tests/QS/regtest-kp-1/h_spglib_sym_red.inp → tests/QS/regtest-kp-1-spg/h_spglib_sym_red.inp
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0
tests/QS/regtest-kp-1/h_spglib_sym_red_restart.inp → tests/QS/regtest-kp-1-spg/h_spglib_sym_red_restart.inp
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24
tests/QS/regtest-kp-1/TEST_FILES.toml
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@ -11,36 +11,16 @@
"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}]
"c_cell_opt_kpsym_guard.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=1}]
"c_debug_kpsym_default.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=4}]
"c_debug_kpsym_full.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=3}]
"c_geo_opt_kpsym_spglib.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=1}]
"cn_1.inp" = [{matcher="E_total", tol=5e-12, ref=-49.26750298571628}]
"c_dos.inp" = [{matcher="E_total", tol=2e-14, ref=-45.65703654036614}]
"h_sym_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
"h_sym_red_restart.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34916647312477}]
"c_spglib_backend_gamma_real_wfn.inp" = [{matcher="E_total", tol=1e-13, ref=-45.10384660417728},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_spglib_sym_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
"h_spglib_sym_red_restart.inp" = [{matcher="E_total", tol=1e-8, ref=-4.34916647312477}]
"h_inv_red.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34916646889997}]
"h_ortho_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-2.73592238316042}]
"h_mono_sym_red.inp" = [{matcher="E_total", tol=1e-10, ref=-3.15139711262736}]
"h_hex_c3_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-9.17691856252346},
{matcher="N_special_kpoints", tol=0.0, ref=9}]
"h_hex_c3_gamma_k290.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41333967352938},
{matcher="N_special_kpoints", tol=0.0, ref=8}]
"h_hex_c3_gamma_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41333967352940},
{matcher="N_special_kpoints", tol=0.0, ref=8}]
"h_hex_c3_gamma_macdonald_k290.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41375200649569},
{matcher="N_special_kpoints", tol=0.0, ref=12}]
"h_hex_c3_gamma_macdonald_spglib.inp" = [{matcher="E_total", tol=1e-7, ref=-9.41375200649571},
{matcher="N_special_kpoints", tol=0.0, ref=12}]
"h_fcc_general_k290.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359535},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_general_wannier90_k290.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_fcc_wannier90_scf_mp.inp" = [{matcher="E_total", tol=1e-13, ref=-4.34524388359536},
{matcher="N_special_kpoints", tol=0.0, ref=1}]
"h_tetra_c4_sym_red.inp" = [{matcher="E_total", tol=1e-8, ref=-3.95113501866984}]
#EOF

1
tests/TEST_DIRS
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@ -155,6 +155,7 @@ Fist/regtest-3
MC/regtest
QS/regtest-gw libint !ifx
QS/regtest-kp-1 libint !ifx
QS/regtest-kp-1-spg libint spglib !ifx
QS/regtest-kp-1-spglib libint spglib !ifx
QS/regtest-nmr-1
QS/regtest-nmr-4