v0.3.4

What's Changed

• Bump sphinx-autoapi from 3.2.1 to 3.3.0 by @dependabot in #148
• Update plotly requirement from 5.23.0 to 5.24.0 by @dependabot in #147
• Update rich requirement from 13.7.1 to 13.8.0 by @dependabot in #146
• Update plotly requirement from 5.24.0 to 5.24.1 by @dependabot in #153
• Update pytest requirement from 8.3.2 to 8.3.3 by @dependabot in #152
• Bump sphinx-autoapi from 3.3.0 to 3.3.2 by @dependabot in #151
• Update pymatgen requirement from 2024.8.9 to 2024.9.17.1 by @dependabot in #150
• Update statsmodels requirement from 0.14.2 to 0.14.3 by @dependabot in #149

Full Changelog: v0.3.3...v0.3.4

v0.3.3

What's Changed

• Update rdkit requirement from 2024.3.1 to 2024.3.3 by @dependabot in #123
• Bump sphinx from 7.3.7 to 7.4.0 by @dependabot in #124
• Bump sphinx from 7.4.0 to 7.4.4 by @dependabot in #125
• Update pyarrow requirement from 16.1.0 to 17.0.0 by @dependabot in #127
• Bump sphinx from 7.4.4 to 7.4.5 by @dependabot in #126
• Bump sphinx from 7.4.5 to 7.4.6 by @dependabot in #129
• Update pymatgen requirement from 2024.6.10 to 2024.7.18 by @dependabot in #128
• Bump sphinx-autoapi from 3.1.2 to 3.2.0 by @dependabot in #132
• Bump sphinx from 7.4.6 to 7.4.7 by @dependabot in #131
• Update pytest requirement from 8.2.2 to 8.3.1 by @dependabot in #130
• Update plotly requirement from 5.22.0 to 5.23.0 by @dependabot in #134
• Bump sphinx-autoapi from 3.2.0 to 3.2.1 by @dependabot in #133
• update dev by @jcwang587 in #135
• Bump sphinx from 7.4.7 to 8.0.2 by @dependabot in #137
• Update pytest requirement from 8.3.1 to 8.3.2 by @dependabot in #136
• merge from main by @jcwang587 in #138
• Update rdkit requirement from 2024.3.3 to 2024.3.4 by @dependabot in #140
• Update pyyaml requirement from 6.0.1 to 6.0.2 by @dependabot in #139
• Update rdkit requirement from 2024.3.4 to 2024.3.5 by @dependabot in #141
• Update pymatgen requirement from 2024.7.18 to 2024.8.9 by @dependabot in #143
• merge from the main by @jcwang587 in #144
• bump dependency version by @jcwang587 in #145

Full Changelog: v0.3.2...v0.3.3

v0.3.2

Full Changelog: v0.3.1...v0.3.2

v0.3.1

What's Changed

• update from the main branch by @jcwang587 in #121
• add test case for neb by @jcwang587 in #122

Full Changelog: v0.3.0...v0.3.1

v0.3.0

What's Changed

• Merge pull request #117 from jcwang587/dev by @jcwang587 in #118
• add ned function by @jcwang587 in #120
• Update rdkit requirement from 2023.9.6 to 2024.3.1 by @dependabot in #119

Full Changelog: v0.2.12...v0.3.0

v0.2.12

What's Changed

• Update plotly requirement from 5.21.0 to 5.22.0 by @dependabot in #91
• Update pymatgen requirement from 2024.4.13 to 2024.5.1 by @dependabot in #90
• merge from main by @jcwang587 in #93
• Update dash requirement from 2.16.1 to 2.17.0 by @jcwang587 in #96
• Dev by @jcwang587 in #98
• merge main by @jcwang587 in #99
• Update pyarrow requirement from 16.0.0 to 16.1.0 by @dependabot in #100
• merge from main by @jcwang587 in #101
• Dev by @jcwang587 in #107
• Update ase requirement from 3.22.1 to 3.23.0 by @dependabot in #106
• Update pymatgen requirement from 2024.5.1 to 2024.5.31 by @dependabot in #105
• Bump sphinx-autoapi from 3.0.0 to 3.1.1 by @dependabot in #104
• Update pytest requirement from 8.2.0 to 8.2.1 by @dependabot in #102
• Update pymatgen requirement from 2024.5.31 to 2024.6.4 by @dependabot in #109
• Update pytest requirement from 8.2.1 to 8.2.2 by @dependabot in #108
• Update pymatgen requirement from 2024.6.4 to 2024.6.10 by @dependabot in #110
• Update dash requirement from 2.17.0 to 2.17.1 by @dependabot in #111
• Bump sphinx-autoapi from 3.1.1 to 3.1.2 by @dependabot in #112
• Update ovito requirement from 3.10.5 to 3.10.6.post2 by @dependabot in #113
• merge from main by @jcwang587 in #114
• merge to main by @jcwang587 in #115
• Merge pull request #115 from jcwang587/dev by @jcwang587 in #116
• Dev by @jcwang587 in #117

Full Changelog: v0.2.10...v0.2.12

v0.2.10

What's Changed

• Merge pull request #85 from jcwang587/dev by @jcwang587 in #86
• Update rdkit requirement from 2023.9.5 to 2023.9.6 by @dependabot in #88
• Update pytest requirement from 8.1.1 to 8.2.0 by @dependabot in #87
• merge update of dependencies by @jcwang587 in #89
• fix xml2xyz function by @jcwang587 in #92

Full Changelog: v0.2.9...v0.2.10

v0.2.9

What's Changed

• Add reweight function by @jcwang587 in #85

Full Changelog: v0.2.8...v0.2.9

v0.2.8

What's Changed

• Update pyarrow requirement from 15.0.1 to 15.0.2 by @dependabot in #75
• Update pytest-cov requirement from 4.1.0 to 5.0.0 by @dependabot in #76
• Update pandas requirement from 2.2.1 to 2.2.2 by @dependabot in #77
• Update pymatgen requirement from 2024.3.1 to 2024.4.13 by @dependabot in #78
• Update ovito requirement from 3.10.4 to 3.10.5 by @dependabot in #82
• Bump sphinx from 7.2.6 to 7.3.6 by @dependabot in #81
• Update plotly requirement from 5.20.0 to 5.21.0 by @dependabot in #80
• Update pyarrow requirement from 15.0.2 to 16.0.0 by @dependabot in #84
• Bump sphinx from 7.3.6 to 7.3.7 by @dependabot in #83

Full Changelog: v0.2.7...v0.2.8

v0.2.7

What's Changed

• Update rich requirement from 13.7.0 to 13.7.1 by @dependabot in #67
• Update pytest requirement from 8.0.2 to 8.1.0 by @dependabot in #70
• Update pymatgen requirement from 2024.2.23 to 2024.3.1 by @dependabot in #69
• Update dash requirement from 2.15.0 to 2.16.0 by @dependabot in #68
• Update dash requirement from 2.16.0 to 2.16.1 by @dependabot in #71
• Update pytest requirement from 8.1.0 to 8.1.1 by @dependabot in #72
• Update ovito requirement from 3.10.3 to 3.10.4 by @dependabot in #73
• Update plotly requirement from 5.19.0 to 5.20.0 by @dependabot in #74

Full Changelog: v0.2.5...v0.2.7