📌 Changelog ============ Version 0.3.0 ------------- *Fixed in version 0.3.0:* * Grid overlap leading to incorrect PBC (:pr:`4`). .. versionadded:: 0.3.0 * Support for configuration files in CLI (:issue:`11`). * Support for clipping energy values (:issue:`10`). Version 0.2.0 ------------- .. versionchanged:: 0.2.0 * Storing scheme for energy voxels. They are now stored as (individual) plain ``.npy`` files (:issue:`8`). .. versionremoved:: 0.2.0 * :mod:`moxel.visualize` since PyVista already provides a simple way to visualize voxels (:issue:`9`). * :func:`~moxel.utils.load_json` which was needed by :func:`~moxel.utils.batch_clean`. * :func:`~moxel.utils.batch_clean` since it is no longer necessary to "clean" voxels due to new storing scheme. Version 0.1.2 ------------- .. versionadded:: 0.1.2 * :func:`moxel.utils.load_json` * Documentation for the CLI. .. versionremoved:: 0.1.2 * :func:`moxel.utils.get_names` Version 0.1.1 ------------- * Performance enhancements proposed by :user:`fxcoudert`. See PR :pr:`2, 3`. * Fix bug in :mod:`moxel.visualize` where plots didn't render. Version 0.1.0 ------------- .. versionchanged:: 0.1.0 * :func:`moxel.utils.voxels_from_files` and :func:`moxel.utils.voxels_from_dir` 1. Now they store the names of the materials as a :class:`list`, so users don't need to do it. 2. Parameter ``out_pathname`` now must be specified (no longer optional). * The usage of the CLI is now ``moxel `` instead of ``python -m moxel``. .. versionadded:: 0.1.0 * :func:`moxel.utils.batch_clean` * :func:`moxel.visualize.plot_voxels_pv` for faster visualization. * Optional parameter ``n_jobs`` for specifying number of cores. .. versionremoved:: 0.1.0 * Easy imports, such as ``from moxel import Grid``. * :func:`moxel.utils.batch_clean_and_merge`