v1.0.0b10

What's Changed

• Cdxml using rdkit library by @fabioacl in #198
• Move diagonalisation and smearing settings to a separate widget by @yakutovicha in #200

New Contributors

• @fabioacl made their first contribution in #198

Full Changelog: v1.0.0b9...v1.0.0b10

v1.0.0b9

What's Changed

• PDOS submission notebook: allow multiple runs, append submission output by @yakutovicha in #185
• Add and apply nbqa pre-commit hook to format notebooks by @yakutovicha in #186
• Move PDOS viewer in a separate class by @yakutovicha in #188
• Pre-commit config: fix autoupdate_schedule by @yakutovicha in #195
• Allow to avoid the automatic "NONPERIODIC" for molecules calculations by @cpignedoli in #189
• Fix widgets behaviour in the SPM notebook by @yakutovicha in #197

Full Changelog: v1.0.0b8...v1.0.0b9

v1.0.0b8

What's Changed

• Export structure notebook: use uuid instead of pk by @yakutovicha in #163
• Added more exception types to the try/except to pre-evaluate CVs by @cpignedoli in #168
• Fix bug by @cpignedoli in #173
• Added rotate_frames fixes #167 by @cpignedoli in #174
• Unify the DFT configuration part of the notebooks by @yakutovicha in #166
• Several renamings and text corrections by @yakutovicha in #176
• Remove the "Create input" button by @yakutovicha in #177
• Make sure the workflow description widget works by @yakutovicha in #178
• Improve the appearance of the reactions app by @yakutovicha in #180
• Bump aiida-nanotech-empa to v1.0.0b4 by @yakutovicha in #181

Full Changelog: v1.0.0b7...v1.0.0b8

v1.0.0b7

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #157
• Adapted the slab generation by @cpignedoli in #158
• SPM notebook: temporary disable restart. by @yakutovicha in #159
• Bump aiida-nanotech-empa to v1.0.0b2 by @yakutovicha in #161

Full Changelog: v1.0.0b6...v1.0.0b7

v1.0.0b6

What's Changed

• Update aiida-nanotech-empa dependency by @yakutovicha in #156

Full Changelog: v1.0.0b5...v1.0.0b6

v1.0.0b5

What's Changed

• Fix a bug (sklearn import) in the cdxml importer. by @yakutovicha in #155
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #154
• Fix/constraints by @cpignedoli in #153
• Set protocol as a separate input for the work chains by @yakutovicha in #152

Full Changelog: v1.0.0b4...v1.0.0b5

v1.0.0b4

What's Changed

• Add NaCl(100) to the slab builder by @yakutovicha in #150
• Explicitly switch on/off cell optimisation, fix bugs. by @yakutovicha in #151

Full Changelog: v1.0.0b3...v1.0.0b4

v1.0.0b3

What's Changed

• Fix view_neb notebook. by @yakutovicha in #147

Full Changelog: v1.0.0b2...v1.0.0b3

v1.0.0b2

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #144
• Fix the header function. by @yakutovicha in #145

Full Changelog: v1.0.0b1...v1.0.0b2

v1.0.0b1

What's Changed

• setup.cfg: add documentation URL. by @yakutovicha in #143

Full Changelog: v1.0.0b0...v1.0.0b1