aiidaplugins / aiida-crystal17

A plugin for AiiDA, to run the CRYSTAL17 code
https://aiida-crystal17.readthedocs.io
GNU Lesser General Public License v3.0
5 stars 4 forks source link

Update Properties calculations/workflow and add ECH3 #24

Closed chrisjsewell closed 4 years ago

coveralls commented 4 years ago

Pull Request Test Coverage Report for Build 755


Changes Missing Coverage Covered Lines Changed/Added Lines %
aiida_crystal17/calculations/prop_doss.py 29 30 96.67%
aiida_crystal17/parsers/raw/crystal_fort25.py 9 10 90.0%
aiida_crystal17/tests/utils.py 8 9 88.89%
aiida_crystal17/data/gcube.py 98 100 98.0%
aiida_crystal17/parsers/raw/crystal_fort9.py 17 19 89.47%
aiida_crystal17/parsers/raw/gaussian_cube.py 36 38 94.74%
aiida_crystal17/common/parsing.py 4 7 57.14%
aiida_crystal17/parsers/cry_doss.py 52 56 92.86%
aiida_crystal17/parsers/raw/gcube_to_vesta.py 81 85 95.29%
aiida_crystal17/parsers/cry_newk.py 40 45 88.89%
<!-- Total: 1116 1222 91.33% -->
Files with Coverage Reduction New Missed Lines %
aiida_crystal17/data/basis_set.py 1 85.44%
aiida_crystal17/tests/utils.py 5 85.64%
<!-- Total: 6 -->
Totals Coverage Status
Change from base Build 729: 0.5%
Covered Lines: 7102
Relevant Lines: 8071

💛 - Coveralls