Devel #18

robinzyb · 2023-09-07T09:59:44Z

change pytest and pytest-cov into optional dependency

move geo_opt_plot refactor header info, change variable names

refactor the cube class position

raise error if output file is not found

adapt to CP2K 2023.1 data format

github-actions · 2023-09-07T10:00:14Z

Pull Request Test Coverage Report for Build 6108247234

43 of 152 (28.29%) changed or added relevant lines in 6 files are covered.
No unchanged relevant lines lost coverage.
Overall coverage decreased (-0.5%) to 31.309%

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
cp2kdata/output.py	27	42	64.29%
cp2kdata/block_parser/md_xyz.py	2	22	9.09%
cp2kdata/plots/geo_opt_plot.py	4	40	10.0%
cp2kdata/dpdata_plugin.py	5	43	11.63%

robinzyb and others added 18 commits November 14, 2022 10:31

update setup.py

749d0a1

change pytest and pytest-cov into optional dependency

check print level of cp2k output

46598a7

add target output for plot

1ec8f7f

refactor

271ff70

move geo_opt_plot refactor header info, change variable names

change action

8ca4a74

add support for v2022.1 version parser

57c4186

update energy obtain

fee4180

raise error if output file is not found

4adb4aa

update the doc of cube class

a13b72f

refactor the cube class position

update coordinate matching rule

529081d

fix maching rule of coord line

5bb5e78

Merge branch 'devel' into fast-fail

c3643e2

update ci python

cf61420

update ci.yml

8b120d9

Merge pull request #16 from link89/fast-fail

5defbb9

raise error if output file is not found

add python 3.8 version to workflow test

ed09911

Merge branch 'devel' of github.com:robinzyb/cp2kdata into devel

7142fae

Merge pull request #17 from link89/fix-2023-support

ba8b826

adapt to CP2K 2023.1 data format

robinzyb merged commit a955f36 into main Sep 7, 2023
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