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Devops: Manually fix parsers reference files to pass tests
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The reference files for the parser tests were taken from calculations
that were run with WIEN2k v21, however, the parser plugin had already
been updated to be compatible with WIEN2k v23. One of the most important
differences is that WIEN2k v21 writes the convergence line as:

    ec cc and fc_conv 1 1 1

In WIEN2k v23, stress convergence was added to this line:

    ec cc fc and str_conv 1 1 1 1

Ideally, the reference output files are regenerated with WIEN2k v23 but
I have no access to this now. Instead, the reference output files are
manually corrected to match the v23 format.

The `test_failed_warning_other` test also failed because the only
warning it had mapped to the `WARNING_QTL_B` error code. This warning
was manually updated with a made up warning to pass the test.
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sphuber committed Dec 22, 2023
1 parent c4f6399 commit 326c454
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Showing 8 changed files with 71 additions and 5 deletions.
2 changes: 1 addition & 1 deletion tests/parsers/fixtures/scf123/default/prec3k.dayfile
Original file line number Diff line number Diff line change
Expand Up @@ -59,6 +59,6 @@ ec cc and fc_conv 1 0 1
> mixer (23:26:09) 0.029u 0.004s 0:00.30 6.6% 0+0k 0+648io 0pf+0w
:ENERGY convergence: 1 0.000001 0
:CHARGE convergence: 1 0.000001 -.0000003
ec cc and fc_conv 1 1 1
ec cc fc and str_conv 1 1 1 1

> stop
Original file line number Diff line number Diff line change
Expand Up @@ -81,6 +81,6 @@ ec cc and fc_conv 1 0 1
> mixer (16:45:52) 0.044u 0.022s 0:00.27 22.2% 0+0k 0+664io 0pf+0w
:ENERGY convergence: 1 0.000001 .0000000050000000
:CHARGE convergence: 1 0.000001 -.0000009
ec cc and fc_conv 1 1 1
ec cc fc and str_conv 1 1 1 1

> stop
Original file line number Diff line number Diff line change
Expand Up @@ -48,5 +48,4 @@
Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L


:WARN : QTL-B value eq. 2.17 in Band of energy 0.84994 ATOM= 1 L= 3
:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)
:WARN : Some other warning that I just made up
Original file line number Diff line number Diff line change
Expand Up @@ -81,6 +81,6 @@ ec cc and fc_conv 1 0 1
> mixer (16:45:52) 0.044u 0.022s 0:00.27 22.2% 0+0k 0+664io 0pf+0w
:ENERGY convergence: 1 0.000001 .0000000050000000
:CHARGE convergence: 1 0.000001 -.0000009
ec cc and fc_conv 1 1 1
ec cc fc and str_conv 1 1 1 1

> stop
16 changes: 16 additions & 0 deletions tests/parsers/test_scf123/test_default.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,16 @@
scf_grep:
EfermiRyd: 0.3347787693
EtotRyd: -14238.10360884
Iter:
- 15
Rmt:
- 2.35
VolBohr3: 233.10302
Warning_last: []
atom_labels:
- I
fftmesh3k: 64 64 64
kmesh3k: 37 37 37
mTSRyd: '-0.00166648'
num_core_el:
- 36
17 changes: 17 additions & 0 deletions tests/parsers/test_scf123/test_failed_warning_converg.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@
scf_grep:
EfermiRyd: 0.0924717656
EtotRyd: -5962.95870588
Iter:
- 15
Rmt:
- 2.35
VolBohr3: 628.90691
Warning_last:
- 'Warning: SCF not converged'
atom_labels:
- Rb
fftmesh3k: 120 120 120
kmesh3k: 24 24 24
mTSRyd: '-0.00078387'
num_core_el:
- 28
17 changes: 17 additions & 0 deletions tests/parsers/test_scf123/test_failed_warning_other.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@
scf_grep:
EfermiRyd: 0.7425006744
EtotRyd: -16995.28934266
Iter:
- 17
Rmt:
- 2.35
VolBohr3: 234.82116
Warning_last:
- ':WARN : Some other warning that I just made up'
atom_labels:
- La
fftmesh3k: 50 50 50
kmesh3k: 33 33 33
mTSRyd: '-0.00191865'
num_core_el:
- 46
17 changes: 17 additions & 0 deletions tests/parsers/test_scf123/test_failed_warning_qtl_b.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,17 @@
scf_grep:
EfermiRyd: 0.7425006744
EtotRyd: -16995.28934266
Iter:
- 17
Rmt:
- 2.35
VolBohr3: 234.82116
Warning_last:
- ':WARN : QTL-B value eq. 2.17 in Band of energy 0.84994 ATOM= 1 L= 3'
atom_labels:
- La
fftmesh3k: 50 50 50
kmesh3k: 33 33 33
mTSRyd: '-0.00191865'
num_core_el:
- 46

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