arosen93/quacc issues and pull requests

#229 - Gaussian calculator issue

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: bug, cant-reproduce

#228 - Update requirements

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#227 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago

#226 - Remove `atomate2` dependency

Pull Request - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping

#225 - Make `custodian` and `fireworks` optional requirements

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: housekeeping

#224 - Drop `atomate2` as a dependency

Issue - State: closed - Opened by arosen93 over 1 year ago - 2 comments
Labels: housekeeping

#223 - Update requirements to handle new `MoleculeMetadata`

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#222 - Migrate code to new group GitHub account

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping

#221 - Add optional, exhaustive unit test suites that run actual DFT codes

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement, wontfix, housekeeping

#220 - Switch to DFTBplus-developed ASE calculator for DFTB+ code

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement, wontfix

#219 - Goals before v0.0.6: Increase test coverage, upload to PyPI, better docs

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: documentation, housekeeping

#218 - Add support for NOMAD-based parsers

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement, wontfix

#217 - More complete `xtb` output parsing

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement

#216 - Fix xTB thermo jobs from crashing if imag freqs appear

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 2 comments
Labels: bug

#215 - Thermochemistry calcs fail with imaginary modes

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: bug

#214 - Refactor `if` expression

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago

#213 - Unit tests are running double on PRs

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping

#212 - Re-enable DFTB+ tests

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping

#211 - Add DFTB+ tests back

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#210 - Conda cache fix

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#209 - Remove all-caps global variables from docs

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: documentation

#208 - Add `GULP` recipes

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#207 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago

#206 - `tblite` tests aren't running

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: housekeeping

#205 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago

#204 - Add `qchem` with optional Custodian support

Issue - State: open - Opened by arosen93 over 1 year ago
Labels: enhancement

#203 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago

#202 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago