cifkit - 1.1.1

Fixed:

• Bump version 1.1.0 to 1.1.1 since 1.1.0 was already uploaded before to PyPI.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 8 months ago

cifkit - 1.1.0

Added:

• Use tests.txt, modify folder name from doc to docs.
• Add Bala to contributor's list in index.rst.

Fixed:

• Use vectorization for computing connections.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 8 months ago

cifkit - 1.1.0-rc.0

What's Changed

• Use tests.txt, modify folder name from doc to docs. by @bobleesj in https://github.com/bobleesj/cifkit/pull/48
• Added vectorization for computing connections. by @balaranjan in https://github.com/bobleesj/cifkit/pull/49
• Add Bala to contributor's list in index.rst by @bobleesj in https://github.com/bobleesj/cifkit/pull/50

New Contributors

• @balaranjan made their first contribution in https://github.com/bobleesj/cifkit/pull/49

Full Changelog: https://github.com/bobleesj/cifkit/compare/1.0.9...1.1.0-rc.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 8 months ago

cifkit - 1.0.9

Added:

• Add unit tests for refined CIF radius for binary and ternary.
• Add bobleesj.utils to the pip.txt and conda.txt requirement files.
• Add deepdiff to test.txt.
• Use bobleesj.utils to source CIF radius for all elements.
• Relocate PCD .cif files that have no atomic site/label while preprocessing each .cif file.
• Standarlize cifkit using scikit-package v0.1.0 including docformatter, prettier, and codespell for code formatting and linting.
• Include an option to compute coordination metrics when CIF and CifEnsemble are initialized.
• Implement compute_CN to separate computing CN related metrics, separated from computing connections.
• Return objective function value after finding refined CIF radius.

Changed:

• Source Mendeleeve values from bobleesj.utils.

Fixed:

• Catch error for the polyhedron when the volume cannot be calculated due to flat surface.
• Fix all local unit tests to pass with compute_CN() method.
• Generate 5 by 5 by 5 supercell by default in instead of 3 by 3 by 3 to handle the case where a bigger supercell is required to accurate to determine the correct shortest distances from each site.
• Fix Jupyter CIF doc rendering problem with PCD demo file.
• Set line-length max to 90 instead of 79.
• Fix error in polyhedron volume calculation for CN=5 and other polyhedrons with central atom on the same plane with equatorial atoms.

Removed:

• Remove hard coded data for CIF and Pauling CN12 radius values. Retrieve them from bobleesj.utils.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 8 months ago

cifkit - 1.0.9-rc.0

What's Changed

• feature: halogens, N and O has added for the expansion of the package capabilities by @dshirya in https://github.com/bobleesj/cifkit/pull/13
• fix: be able to calculate pyramidal polyhedron shape, apply 2 +/- shifts from the unit cell (5 x 5 x 5) supercell by default by @bobleesj in https://github.com/bobleesj/cifkit/pull/14
• source mendeeleeve, CIF radius values from bobleesj.utils, write unit tests for refined radius for binary and ternary by @bobleesj in https://github.com/bobleesj/cifkit/pull/18
• feat: Return objective function value after finding refined CIF radius. by @bobleesj in https://github.com/bobleesj/cifkit/pull/19
• test: fix all tests except CifEnsemble - implement cif.compute_CN() so that we don't compute CN automatically to prevent errors in computing polyhedron by @bobleesj in https://github.com/bobleesj/cifkit/pull/22
• tests: pytest all pass locally with cif test files still located in the local by @bobleesj in https://github.com/bobleesj/cifkit/pull/25
• set 90 line lengths in flake8, add docformatter config to pyproject.toml by @bobleesj in https://github.com/bobleesj/cifkit/pull/35
• merge 1.0.9 to main - upload test files back, fix all local pytests, optimize CIF radius with additional size constraints, add docformatter config in pyproject, set line-length to 90 by @bobleesj in https://github.com/bobleesj/cifkit/pull/36
• Include an option to compute coordination metrics when CIF and CifEnsemble are initialized. by @bobleesj in https://github.com/bobleesj/cifkit/pull/40
• bug: CN=5 polyhedrons analysis fixed, now can analyze it with main functions by @dshirya in https://github.com/bobleesj/cifkit/pull/38
• Fix Jupyter CIF doc rendering problem with PCD demo file. by @bobleesj in https://github.com/bobleesj/cifkit/pull/44

New Contributors

• @dshirya made their first contribution in https://github.com/bobleesj/cifkit/pull/13
• @bobleesj made their first contribution in https://github.com/bobleesj/cifkit/pull/14

Full Changelog: https://github.com/bobleesj/cifkit/commits/1.0.9-rc.0

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 8 months ago

cifkit - 1.0.8

Added:

• Standarlize cifkit using scikit-package v0.1.0 including docformatter, prettier, and codespell for code formatting and linting.
• Relocate PCD .cif files that have no atomic site/label while preprocessing each .cif file.

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 10 months ago

cifkit - 1.0.8-rc.1

Full Changelog: https://github.com/bobleesj/cifkit/commits/1.0.8-rc.1

Scientific Software - Peer-reviewed - Python
Published by github-actions[bot] 10 months ago