All plugins

aiida-gulp

AiiDA plugin for running the GULP MD code

status beta AiiDA 1.0.0b5

General information

Install pip install --pre aiida-gulp
Source code https://github.com/aiidaplugins/aiida-gulp
Documentation https://aiida-gulp.readthedocs.io
Author(s) Chris Sewell
Contact chrisj_sewell@hotmail.com
Python import import aiida_gulp
Latest version 0.10.0b5
Released 2019-10-30

Registry checks

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
W008: Unable to reach documentation URL: https://aiida-gulp.readthedocs.io
E001: Failed to install plugin aiida-gulp<pre>Collecting aiida-gulp Downloading aiida_gulp-0.10.0b5-py3-none-any.whl.metadata (5.4 kB) INFO: pip is looking at multiple versions of aiida-gulp to determine which version is compatible with other requirements. This could take a while. ERROR: Cannot install aiida-gulp==0.10.0b5 because these package versions have conflicting dependencies. The conflict is caused by: aiida-gulp 0.10.0b5 depends on aiida-core==1.0.0b5 The user requested (constraint) aiida-core==2.5.2 To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip attempt to solve the dependency conflict ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts </pre>
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 3 Parsers 3 Data 2 Console scripts 1 Other 3

Entry points

CalcJobs and calculation functions aiida.calculations

  • gulp.fitting

    aiida_gulp.calculations.gulp_fitting:GulpFittingCalculation

  • gulp.optimize

    aiida_gulp.calculations.gulp_optimize:GulpOptCalculation

  • gulp.single

    aiida_gulp.calculations.gulp_single:GulpSingleCalculation
verdi data commands aiida.cmdline.data

  • gulp.potentials

    aiida_gulp.cmndline.potentials:potentials
Data node types aiida.data

  • gulp.potential

    aiida_gulp.data.potential:EmpiricalPotential

  • gulp.symmetry

    aiida_gulp.data.symmetry:SymmetryData
CalcJob parsers aiida.parsers

  • gulp.fitting

    aiida_gulp.parsers.parse_fitting:GulpFittingParser

  • gulp.optimize

    aiida_gulp.parsers.parse_opt:GulpOptParser

  • gulp.single

    aiida_gulp.parsers.parse_single:GulpSingleParser
WorkChains and work functions aiida.workflows
Console scripts console_scripts

  • gulp_mock

    aiida_gulp.tests.mock_gulp:main
gulp.potentials gulp.potentials

  • lj

    aiida_gulp.potentials.lj:PotentialWriterLJ

  • reaxff

    aiida_gulp.potentials.reaxff:PotentialWriterReaxff