merge devel into master#336
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Merge master into devel
Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
* add gaussian input format and driver * add more tests * add tests; use formula as title
* fix a bug, now ck2p/aimd_output can generate virial.raw * Delete test.py * Update output.py Signed-off-by: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> * Update output.py Signed-off-by: HuangJiameng <105633685+HuangJiameng@users.noreply.github.com> * add unittest for aimd_output with stress * add cp2k.log Co-authored-by: Han Wang <amcadmus@gmail.com>
* improve accuracy of sqm input coordinates Coordinates with 4 digits are enough for energy calculation but not enough for energy minimization. * fix tests * increase the string length of the number
* test: add UT for to_system for abacus interface * update atomic mass in abacus.scf/stru_test
Codecov Report
@@ Coverage Diff @@
## master #336 +/- ##
==========================================
+ Coverage 82.11% 82.15% +0.04%
==========================================
Files 63 66 +3
Lines 5429 5784 +355
==========================================
+ Hits 4458 4752 +294
- Misses 971 1032 +61
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