mirror of https://github.com/abinit/abipy.git
cb46eb2538
* Modification on test_qha_general_stress. * Made some modifications to qha_general_stress.py. * Add ScrFile plot_freqs_at_ggp method * Fix AttributeError: 'Arrow3D' object has no attribute 'do_3d_projection' raised by structure.plot() * scr.reader --> scr.r, minor improvements in docs * Don't deploy website on pull requests * Cosmetic changes * More Type hints, fix a couple of sphinx warnings * update vars database * Fix a couple of RST warnings * app post-processing tools for QHA * Saving work * zsisa: add set_structure_stress_guess method + simplify if statements * Use dataclasses instead of dictionaries * Add Serializable mixin class * More docs * generate_deformations: return indices needed to insert PHDOSes in the 6d array * Add .codespell.ignore * Rename work.zsisa.cal_stress -> get_tstress and return ThermalData instance * Activate elastic works * model -> qha_model * Use GPa_to_au from abinit_units * if entry in phdos_6s is not None, path shall exist * Finalize json format to support restart and post-processing * Implement MultiRelaxTask * Restore works.py to previous version * Add register_multi_relax_task * Finalize post-processing tools * Use VzsisaResults * Code cleanup * Move prof_main to tools.cli_parsers * Add support for tuna and snakeviz * Add run_tests_on_changed.py * Cosmetic changes * Activate mypy * Double relaxation only if optcell == 0 * Converge relaxation with thermal stress twice. Use dilatmx=1.0 in the second run * Add with_piezo option. default: False * Now structure_guess and stress_guess are removed from the __init__ and passed to get_tstress * Fix Deprecation Warning: Conversion of an array with ndim > 0 to a scalar * Plot only indipendent constants * Renaming * Gibbs free energy is added to ZSISA. * Continue to fix deprecation warnings * fix a problem. * plot_elastic_vs_t_and_p * Move cmat_inds_names to qha_general_stress * Add plot_gibbs * Add tests for gibbs and elastic tensor * Cosmetic changes * Clarify that get_tstress receives pressure in GPa * Cosmetic changes * fix pv in gibbs units. * cosmetic changes * Continue to fix deprecation warnings * get_tstress now receives elastic tensort in Gpa and Voigt notation instead of filename * Postpone import of Element * Cosmetic changes * Cosmetic changes * Cosmetic changes * Add some documentation --------- Co-authored-by: Samare Rostami <samare.rostami@gmail.com> |
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| .. | ||
| abiml_md.py | ||
| abiml_neb.py | ||
| deploy_abigui.sh | ||
| fftprof.py | ||
| run_tests_on_changed.py | ||