v1.0.4

[1.0.4] - 2024-09-03

Fixed

• do not print atom site info during Cif init

v1.0.3

[1.0.3] - 2024-09-03

Added

• Support .cif file formats of PCD, COD, Materials Studio, ICSD

Fixed

• update U Pauling CN12 value from 1.51 to 1.516

v1.0.2

[1.0.2] - 2024-07-09

Added

• initializing progress statement for CifEnsemble to enhance user experience (#12)
• print option for compute_connections in CifEnsemble (#13)
• preprocessing option for CifEnsemble to handle input data more flexibly (#15)

Fixed

• error computing polyhedron metrics: index 4 is out of bounds for axis 0 with size 4 (#10)
• warning for using categorical units to plot a list of strings for histogram generation (#11)
• misclassification issue during preprocessing: do not move to 'others' folder if elements do not belong to Mendeleev table (#14)

What's Changed

• Fix polyhedron error, improve UX for CifEnsemble, fix histogram label by @bobleesj in #17

Full Changelog: 1.0.1...1.0.2

v1.0.1

Fixed

• Error computing polyhedron metrics: index 4 is out of bounds, see Issue #10.

v1.0.0

What's Changed

• Add test codecov by @bobleesj in #6
• Remove duplicate points for files with atomic mixing by @bobleesj in #9