adapt dpdata interface to ABACUS 2.2.0, fixed issue#268 about qe/pw/scf #270
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add running_md.log file
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This PR includes two modifications. 1, adapt to abacus 2.2 and 2 fix issue #268 . Please raise two separate PRs next time for each modification.
Could you please also explain if your PR is backward compatible? Does it work with older abacus versions?
dpdata/abacus/md.py
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| @@ -97,53 +99,47 @@ def get_coords_from_cif(ndump, dump_freq, atom_names, natoms, types, path_out, c | |||
| pos_file = os.path.join(path_out, "md_pos_%d.cif" %(dump_idx*dump_freq)) | |||
| #print("dump_idx = %s" %dump_idx) | |||
| coords[dump_idx] = get_single_coord_from_cif(pos_file, atom_names, natoms, cell) | |||
| return coords | |||
| return coords''' | |||
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Please REMOVE the lines if you do not need them anymore. Do NOT use the doc string to comment out the code.
There was a problem hiding this comment.
This PR includes two modifications. 1, adapt to abacus 2.2 and 2 fix issue #268 . Please raise two separate PRs next time for each modification.
Could you please also explain if your PR is backward compatible? Does it work with older abacus versions?
The PR is no longer backward compatible. I consulted my tutor Mohan and he asked me to do so.
There was a problem hiding this comment.
Please REMOVE the lines if you do not need them anymore. Do NOT use the doc string to comment out the code.
Sorry for that. I will fix it.
Codecov Report
@@ Coverage Diff @@
## devel #270 +/- ##
==========================================
- Coverage 81.65% 81.38% -0.28%
==========================================
Files 61 61
Lines 5185 5115 -70
==========================================
- Hits 4234 4163 -71
- Misses 951 952 +1
Continue to review full report at Codecov.
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