Rewrite abacus interface on devel branch; add unites for qe/pw/scf's crystal unit atomic positions read in.#154
Conversation
Liu-RX
changed the title
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it’s better to remove .DS_Store
… On May 10, 2021, at 07:54, Liu-RX ***@***.***> wrote:
Rewrote abacus interface based on devel branch;
added unittest for qe/pw/scf's crystal unit atomic positions read in.
You can view, comment on, or merge this pull request online at:
#154
Commit Summary
added unittest for qe/pw/scf's crystal unit atomic positions read in.
Add files via upload
Merge branch 'deepmodeling:devel' into devel
Merge remote-tracking branch 'upstream/devel' into devel
fixed problem in system.py.
Merge branch 'devel' of https://github.com/Liu-RX/dpdata into devel
File Changes
A .DS_Store (0)
A dpdata/abacus/scf.py (180)
M dpdata/qe/scf.py (40)
M dpdata/system.py (8)
M setup.py (3)
A tests/.DS_Store (0)
A tests/abacus.scf/INPUT (18)
A tests/abacus.scf/OUT.ch4/running_scf.log (599)
A tests/abacus.scf/STRU.ch4 (28)
A tests/abacus.scf/ch4_coord (5)
A tests/abacus.scf/ch4_force (5)
A tests/abacus.scf/ch4_virial (3)
A tests/test_abacus_pw_scf.py (123)
A tests/test_qe_pw_scf_crystal_atomic_positions.py (26)
Patch Links:
https://github.com/deepmodeling/dpdata/pull/154.patch
https://github.com/deepmodeling/dpdata/pull/154.diff
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Got that! I will remove the file next time. |
Codecov Report
@@ Coverage Diff @@
## devel #154 +/- ##
==========================================
+ Coverage 79.30% 79.59% +0.29%
==========================================
Files 33 34 +1
Lines 4184 4357 +173
==========================================
+ Hits 3318 3468 +150
- Misses 866 889 +23
Continue to review full report at Codecov.
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Please remove the file then I will merge this PR. |
Sorry for the delay. I didn't notice the reply last week. I have already deleted the .DS_Store files and recommitted. |
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Please resolve the conflict. |
Already resolved the conflict. |
4 participants
Rewrote abacus interface based on devel branch;
added unittest for qe/pw/scf's crystal unit atomic positions read in.