CHANGELOG.md

Changelog

0.9.2 (2021-10-05)

Bug Fixes

• pin pybind11 (d4213f0)
• pinning pybind does not help (7cd5c00)
• structure import (e64a793)

0.9.1 (2021-10-05)

Bug Fixes

• functools.cached property needs to be backported for 3.7 (c4fb1b2)
• ru,c bond threshold (eaa9f58)

0.9.0 (2021-09-02)

Features

• initial implementation of database lookup (#147) (2a57f1f)
• large speedup of LRU cache lookup contributed by @ltalirz (#160)

0.8.2 (2021-07-20)

Bug Fixes

• license classifier (39b0353)

0.8.1 (2021-07-20)

Bug Fixes

• license classifier (ea6787b)

0.8.0 (2021-07-20)

Features

• add B-C bond in cutoffs (1c433cf)
• add check for undercoordinated rare earth (#137) (cf7d838)
• addd checks property and names of checks (396a5ec)
• make pyeqeq optional (0f6bcc2)
• refactor, return indices, use less buggy EQEq implementation (#127) (bfe9d14), closes #112 #128
• symmetry hash (#141) (1ecdeb3)

Bug Fixes

• do not pin pymatgen (e2ff197)
• failing tests for descriptions (25ce4e7)
• include yml files in MANIFEST (a0cb305)
• loosen version limit om pymatgen (981f7df)
• oversensitive checks (#138) (499aa9f)
• oversensitive floating atom check (#140) (86d3f2d)
• remove unused cycle basis calculation (c3abcc2)
• remove unused cycle basis calculation (c22cb35)
• use set of wyckoff letters (fe6e6b9)

Documentation

• remove indent (cde3030)

0.7.1 (2021-03-26)

Documentation

• update background on graph hashes (#117) (ec32b54)

0.7.0 (2021-03-24)

Features

• improve hash (#108) (7765aeb)

Documentation

• fixing links (c43e919)

0.6.0 (2021-03-24)

Features

• basic zeo++ check (#104) (9bd965a)

Bug Fixes

• including requirements.txt in MANIFEST.in (#109) (a960d56)

Documentation

• adding background to the docs (5af916b)

0.5.1 (2021-03-20)

Bug Fixes

• dealing with partial occupancy (#97) (98e8357)
• graph hash and scaffold hash are now separate properties (#90) (bd76a63)
• is_metal choked on D, was not consistent with CSD (#99) (a01519a)

0.5.0 (2021-03-17)

Features

• extend check for undercoordinated metals, closes #67 (#70) (ceae03b)

Bug Fixes

• fixed graph hash implementation (#85) (46a647f)
• typo, closes #65 (b43f589)

0.4.0 (2020-12-14)

Features

• added option to return the Weisfeiler-Lehman hash of the structure graph (#58) (74463bb)
• implement check for low metal coordination (#53) (c1676f6)
• implemented charge check (#52) (cd0dbce)

Bug Fixes

• patches linear CN=2 case, #48 (711cd17)
• underbound N check, closes #48 (8c1ba0e)

Documentation

• updated features in readme (3a4be5e)

0.3.1 (2020-12-10)

Documentation

• added installation notes and basic user guide (4a34d8b)

0.3.0 (2020-12-07)

Features

• expected values and descriptions for checks (#42) (4f2c33e)

0.2.2 (2020-12-03)

Documentation

• Readme links to webapp (#39) (97383be)

0.2.1 (2020-12-03)

Documentation

• updated installation section in readme (443f1b2)
• updated the features in readme (de653dc)

0.2.0 (2020-12-03)

Features

• heuristics for missing H on C and N (#33) (db14cbb)

0.1.0 (2020-12-02)

Features

• added overlap check and property for c/h/overvalent c (bcf2670), closes #2
• basic CLI implemented (d2273fd)
• implemented check for lone atoms and molecules (fc98d4d)
• initial commit (474dab0)

Bug Fixes

• dropping windows support (5d5e605)
• has_carbon in descriptor (7bba959)
• installing pytest-cov on github actions. (ab15d4a)
• subgraph check for newer networkx versions (85532da)

Documentation

• basic sphinx docs, closes #27 (1ae3ae4)
• basic sphinx docs, closes #27 (d5db55e)
• updated badges in readme (40bb8e0)