deepmodeling / dpdata

A Python package for manipulating atomistic data of software in computational science
https://docs.deepmodeling.com/projects/dpdata/
GNU Lesser General Public License v3.0
195 stars 129 forks source link

QE: Support output files without stress #572

Closed Yi-FanLi closed 11 months ago

Yi-FanLi commented 11 months ago

support qe output files which do not contain stress

codecov[bot] commented 11 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (d4b28ba) 82.85% compared to head (ff76af7) 82.86%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #572 +/- ## ========================================== + Coverage 82.85% 82.86% +0.01% ========================================== Files 74 74 Lines 6595 6601 +6 ========================================== + Hits 5464 5470 +6 Misses 1131 1131 ``` | [Files](https://app.codecov.io/gh/deepmodeling/dpdata/pull/572?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling) | Coverage Δ | | |---|---|---| | [dpdata/plugins/qe.py](https://app.codecov.io/gh/deepmodeling/dpdata/pull/572?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBkYXRhL3BsdWdpbnMvcWUucHk=) | `100.00% <100.00%> (ø)` | | | [dpdata/qe/scf.py](https://app.codecov.io/gh/deepmodeling/dpdata/pull/572?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBkYXRhL3FlL3NjZi5weQ==) | `94.40% <100.00%> (+0.18%)` | :arrow_up: |

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.