📌 Changelog

Version 0.5.0

Changed in version 0.5.0:

• Attention

  The default values for voxels calculation are now grid_size=32 and cubic_box=30, following the RetNeXt paper.

Version 0.4.0

Changed in version 0.4.0:

• Attention

  The voxels are no longer filled with the Boltzmann factor or clipped energy values. Instead, they are now filled with the raw energy values (#10).

• Setting cubic_box to a float now controls the size of the cubic box.

Removed in version 0.4.0:

• length parameter determing the size of the cubic box. Use cubic_box instead.

• clip parameter determing whether to fill voxels with clipped values or Boltzmann factor.

Version 0.3.0

Fixed in version 0.3.0:

• Grid overlap leading to incorrect PBC (#4).

Added in version 0.3.0:

• Support for configuration files in CLI (#11).

• Support for clipping energy values.

Version 0.2.0

Changed in version 0.2.0:

• Storing scheme for energy voxels. They are now stored as (individual) plain .npy files (#8).

Removed in version 0.2.0:

• moxel.visualize since PyVista already provides a simple way to visualize voxels (#9).

• load_json() which was needed by batch_clean().

• batch_clean() since it is no longer necessary to “clean” voxels due to new storing scheme.

Version 0.1.2

Added in version 0.1.2:

• moxel.utils.load_json()

• Documentation for the CLI.

Removed in version 0.1.2:

• moxel.utils.get_names()

Version 0.1.1

• Performance enhancements proposed by @fxcoudert. See PR #2, #3.

• Fix bug in moxel.visualize where plots didn’t render.

Version 0.1.0

Changed in version 0.1.0:

• moxel.utils.voxels_from_files() and moxel.utils.voxels_from_dir()

  1. Now they store the names of the materials as a 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 <command> instead of python -m moxel.

Added in version 0.1.0:

• moxel.utils.batch_clean()

• moxel.visualize.plot_voxels_pv() for faster visualization.

• Optional parameter n_jobs for specifying number of cores.

Removed in version 0.1.0:

• Easy imports, such as from moxel import Grid.

• moxel.utils.batch_clean_and_merge()