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Gulp fixes #7

Merged
merged 23 commits into from
Jun 22, 2019
Merged

Gulp fixes #7

merged 23 commits into from
Jun 22, 2019

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chrisjsewell
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@chrisjsewell
version bump
88222f2
@chrisjsewell
require correct symmetry input node type (crystal17.symmetry)
d065be0
@chrisjsewell
add method for getting the spacegroup info of a symmetry node
1d55e54
@chrisjsewell
retrieve input file for GULP computations
87b7bb6
@chrisjsewell
fix symmetry restricted computations for GULP
e6c81a8 
when including symmetry restrictions in GULP input files, only symmetry inequivalent sites (and) positions should be listed. We parse these in the symmetry input node.
@chrisjsewell
add an exit code for non optimised calculations
7482418
@chrisjsewell
move structure creation in tests to pytest fixture
082f99e
@chrisjsewell
update Symmetrise3DStructure workflow and add tests
73ce414
@chrisjsewell
use ase for cif converter
dc81be7
@chrisjsewell
add EmpiricalPotential node type for gulp potential input
eadccb0
@chrisjsewell
add gulp potential class to entry points
18f06b2
@chrisjsewell
Create __init__.py
4b1d25f
@chrisjsewell
fix creation of output structure from cif
6755542
@chrisjsewell
don't retrieve input file (since it is already stored in CalcJob repo)
5aebacd
@chrisjsewell
update conda installation command
0c8711b
@chrisjsewell
update readme conda install
b40b91b
@chrisjsewell
move pytest timeout to configuration file
51386a0
@chrisjsewell
move raw file content parsers to a submodule
37a2fc2 
To make it more obvious what is the aiida Parser plugin
@chrisjsewell
improve crstal17.main error reporting, and add tests
aeb1633 
added lots more error codes, and the parser maps the error messages, extracted from the CRYSTAL output file, to the most appropriate one
@chrisjsewell
fix gulp.optimize parser, if the optimisation does not converge
b8254d3 
- ensure the correct exit_code is returned
- ensure the output cif is still read, and the output structure node created
- add test
@chrisjsewell
fix tests
d889048
@chrisjsewell
use kinds from input structure, in gulp.optimize parser
e3079a5
@chrisjsewell
improve fractional <-> cartesian conversion
e9a405e 
use efficient numpy functions
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coveralls commented Jun 22, 2019 •
edited
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Pull Request Test Coverage Report for Build 451

  • 259 of 298 (86.91%) changed or added relevant lines in 25 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.8%) to 83.847%
Changes Missing Coverage Covered Lines Changed/Added Lines %
aiida_crystal17/gulp/parsers/parse_output.py 9 11 81.82%
aiida_crystal17/gulp/parsers/write_input.py 12 14 85.71%
aiida_crystal17/data/symmetry.py 2 6 33.33%
aiida_crystal17/workflows/symmetrise_3d_struct.py 18 24 75.0%
aiida_crystal17/gulp/parsers/parse_main.py 19 28 67.86%
aiida_crystal17/gulp/data/potential.py 40 56 71.43%
Totals Coverage Status
Change from base Build 426: 0.8%
Covered Lines: 3452
Relevant Lines: 4117
💛 - Coveralls

@chrisjsewell chrisjsewell merged commit 35a2e4f into develop Jun 22, 2019
@chrisjsewell chrisjsewell deleted the gulp-fixes branch July 18, 2019 15:34
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@chrisjsewell @coveralls