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

Re-work GULP calculations and add `gulp.fitting` #10

Closed chrisjsewell closed 5 years ago

coveralls commented 5 years ago

Pull Request Test Coverage Report for Build 533


Changes Missing Coverage Covered Lines Changed/Added Lines %
aiida_crystal17/gulp/calculations/gulp_abstract.py 13 14 92.86%
aiida_crystal17/gulp/potentials/common.py 15 16 93.75%
aiida_crystal17/gulp/calculations/gulp_fitting.py 55 58 94.83%
aiida_crystal17/tests/test_gulp/test_calculations/test_gulp_optimize.py 72 75 96.0%
aiida_crystal17/tests/test_gulp/test_calculations/test_gulp_single.py 31 34 91.18%
aiida_crystal17/gulp/parsers/raw/write_geometry.py 45 49 91.84%
aiida_crystal17/gulp/potentials/base.py 38 43 88.37%
aiida_crystal17/gulp/data/potential.py 36 44 81.82%
aiida_crystal17/gulp/parsers/parse_opt.py 21 29 72.41%
aiida_crystal17/gulp/parsers/parse_single.py 27 38 71.05%
<!-- Total: 1252 1395 89.75% -->
Files with Coverage Reduction New Missed Lines %
aiida_crystal17/gulp/calculations/gulp_abstract.py 1 96.15%
<!-- Total: 1 -->
Totals Coverage Status
Change from base Build 513: 0.7%
Covered Lines: 5054
Relevant Lines: 5999

💛 - Coveralls
coveralls commented 5 years ago

Pull Request Test Coverage Report for Build 533


Changes Missing Coverage Covered Lines Changed/Added Lines %
aiida_crystal17/gulp/calculations/gulp_abstract.py 13 14 92.86%
aiida_crystal17/gulp/potentials/common.py 15 16 93.75%
aiida_crystal17/gulp/calculations/gulp_fitting.py 55 58 94.83%
aiida_crystal17/tests/test_gulp/test_calculations/test_gulp_optimize.py 72 75 96.0%
aiida_crystal17/tests/test_gulp/test_calculations/test_gulp_single.py 31 34 91.18%
aiida_crystal17/gulp/parsers/raw/write_geometry.py 45 49 91.84%
aiida_crystal17/gulp/potentials/base.py 38 43 88.37%
aiida_crystal17/gulp/data/potential.py 36 44 81.82%
aiida_crystal17/gulp/parsers/parse_opt.py 21 29 72.41%
aiida_crystal17/gulp/parsers/parse_single.py 27 38 71.05%
<!-- Total: 1252 1395 89.75% -->
Files with Coverage Reduction New Missed Lines %
aiida_crystal17/gulp/calculations/gulp_abstract.py 1 96.15%
<!-- Total: 1 -->
Totals Coverage Status
Change from base Build 513: 0.7%
Covered Lines: 5054
Relevant Lines: 5999

💛 - Coveralls