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  • Florian Knoop's avatar
    Add Testsuite (#7) · 39a3aab8
    Florian Knoop 创作于
    * tests | add start of small test suite
    
    * start with atomic_distribution
    
    * tests | add canonical_configuration
    
    * tests | add crystal_structure_info
    
    * tests | missing files for atomic_distribution
    
    * tests | add extract_forceconstants
    
    * tests | add generate_structure
    
    * tests | add lineshape
    
    * tests | add pack_simulation
    
    * test | phonon_dispersion_relations
    
    * tests | add thermal_conductivity
    
    * tests | shortcut to do everything
    
    * tests | add requirements.txt
    
    * tests | fix
    
    * tests | mention in INSTALL.md and CONTRIBUTING.md
    
    * tests | add anharmonic_free_energy
    
    * tests | fix
    
    * tests | update dispersion test
    
    * tests | use np.testing.assert_allclose
    
    * tests | fix, hide thermal_conductivity for the time being
    
    * tests | remove BZ test --> degeneracy
    
    * tests | fix thermal_conductivity test
    
    * needs more realstic forceconstants to work
    
    * tests | fix test_thermal_conductivity
    
    * losen requirements a little, allow 1% difference
    
    * Install | point out the bashrc lines
    
    * tests | add missing dependency for reading hdf5
    
    * tests | use xarray[io] for handling the file io
    
    probably a little overkill
    39a3aab8
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