fix #359: read atom names from POTCAR if not present in OUTCAR

[hoba87]

[codecov[bot]]

Codecov Report

Patch coverage: 80.00% and project coverage change: -0.01 :warning:

Comparison is base (c02097b) 82.53% compared to head (29ea10b) 82.52%.

:exclamation: Current head 29ea10b differs from pull request most recent head 68580d6. Consider uploading reports for the commit 68580d6 to get more accurate results

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #443      +/-   ##
==========================================
- Coverage   82.53%   82.52%   -0.01%     
==========================================
  Files          68       68              
  Lines        6205     6210       +5     
==========================================
+ Hits         5121     5125       +4     
- Misses       1084     1085       +1     

Impacted Files	Coverage Δ
dpdata/vasp/outcar.py	95.58% <80.00%> (-0.60%)	:arrow_down:

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[hoba87]

Why does it not work for "A" "B" "A" "B", just skipping the second "A" "B"?

[wanghan-iapcm]

Why does it not work for "A" "B" "A" "B", just skipping the second "A" "B"?

The expected atom names is "A" "B" "A" "B". Your PR changes the behavior of dpdata.

[hoba87]

Ok, do I understand you right, there exist cases with different pseudopotentials for the same atom type? If that is the case, I have no idea how to cover that. Then I will keep my changes seperatly and you can close the pull request.

[wanghan-iapcm]

Ok, do I understand you right, there exist cases with different pseudopotentials for the same atom type? If that is the case, I have no idea how to cover that. Then I will keep my changes seperatly and you can close the pull request.

The same pseudopotential file for difference sections of atoms. One is allowed to generate POTCAR by e.g.

cat POTCAR_A POTCAR_B POTCAR_A POTCAR_B > POTCAR

and write four sections of atoms having types A B A B in POSCAR.