Closed godotalgorithm closed 2 years ago
Merging #49 (85231d7) into main (cf825cc) will decrease coverage by
0.01%
. The diff coverage is59.55%
.
@@ Coverage Diff @@
## main #49 +/- ##
==========================================
- Coverage 68.23% 68.22% -0.02%
==========================================
Files 330 330
Lines 71589 71688 +99
==========================================
+ Hits 48852 48908 +56
- Misses 22737 22780 +43
Impacted Files | Coverage Δ | |
---|---|---|
src/chemistry/PDB3.F90 | 0.00% <0.00%> (ø) |
|
src/chemistry/add_hydrogen_atoms.F90 | 61.17% <ø> (-0.03%) |
:arrow_down: |
src/chemistry/geochk_bits_1.F90 | 76.34% <ø> (-0.04%) |
:arrow_down: |
src/moldat.F90 | 65.55% <25.00%> (+0.22%) |
:arrow_up: |
src/chemistry/geochk_bits_2.F90 | 56.28% <46.42%> (-0.34%) |
:arrow_down: |
src/input/gettxt.F90 | 54.61% <60.00%> (+0.02%) |
:arrow_up: |
src/reactions/drcout.F90 | 91.22% <80.00%> (-0.88%) |
:arrow_down: |
src/run_mopac.F90 | 78.00% <86.66%> (+0.10%) |
:arrow_up: |
src/chemistry/geochk.F90 | 83.09% <90.90%> (-0.02%) |
:arrow_down: |
src/output/pdbout.F90 | 88.46% <92.30%> (+0.08%) |
:arrow_up: |
... and 5 more |
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Updates from Jimmy Stewart over the last few months. I'm now organizing the updates into per-file commits for increased clarity. Some missing change notes from the previous update:
big_swap.F90: Allow numbers after a quoted string to be handled correctly. geo_ref.F90: Allow a GEO_REF to refer to SELF even when the data-set used GEO_DAT. getgeo.F90: When converting to XYZ coordinates, delete all connectivity, including when dummy atoms are present.
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