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Devops: Manually fix parsers reference files to pass tests
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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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 |
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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 |
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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 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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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 |