Merge devel into master#245

Merged

amcadmus merged 12 commits into

deepmodeling:masterfrom

amcadmus:master

Feb 12, 2022

Commits on Dec 1, 2021

Fix issues in the UTs and workflow (#229)

authored

Commits on Dec 6, 2021

fix bug for duplicated header cp2k output (#233)
robinzyb
authored

Commits on Dec 10, 2021

add element replace parser for cp2k output and refactor the unittest for cp2k output (#234)
robinzyb
authored

Commits on Dec 16, 2021

add sanitize_guanidine_Catom, and formatting code (#231)

authored

Commits on Dec 19, 2021

enhance the cp2k aimd output parser by reading atomic kind (#235)
robinzyb
authored

Commits on Jan 15, 2022

Improve support for ASE's io library (#238)

authored

Commits on Jan 21, 2022

add xyz format (to) (#240)
njzjz
authored

Commits on Feb 5, 2022

Merge remote-tracking branch 'upstream/devel' into devel
Han Wang
committed

Commits on Feb 10, 2022

bug_fix | read "nelm" | compatible with vasp6 format change (#239)

authored

Commits on Feb 11, 2022

bump test python version to 3.7-3.9 (#244)
njzjz
authored

Commits on Feb 12, 2022

Merge remote-tracking branch 'upstream/devel' into devel
Han Wang
committed
Merge branch 'master' into devel
Han Wang
committed