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39 Open 172 Closed
39 Open 172 Closed
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Issues list

Improve parameterisation of tests testing Unit testing or CI
#461 opened Mar 3, 2025 by ElliottKasoar
No CLI option to disable progress bar in phonons or singlepoint enhancement New/improved feature or request
#455 opened Feb 28, 2025 by k-harris27
Add rare events simulations (PLUMED) enhancement New/improved feature or request
#450 opened Feb 26, 2025 by ElliottKasoar Requirements for paper release
1
keep authors in sync across various places (documentation) documentation Improvements or additions to documentation
#443 opened Feb 23, 2025 by alinelena
using labels to access the stats object leads to bad matching bug Something isn't working
#442 opened Feb 21, 2025 by alinelena
@oerc0122
Rename/refactor heating time? enhancement New/improved feature or request question Further information is requested
#441 opened Feb 21, 2025 by ElliottKasoar
Tutorial notebooks overwritten bug Something isn't working documentation Improvements or additions to documentation
#440 opened Feb 20, 2025 by ElliottKasoar
specify temperature and current temperature in atoms.info bug Something isn't working
#433 opened Feb 19, 2025 by alinelena
tutorial material documentation Improvements or additions to documentation
#432 opened Feb 19, 2025 by alinelena
14 tasks
MD stats files appends by default bug Something isn't working
#431 opened Feb 18, 2025 by ElliottKasoar
Add example config files documentation Improvements or additions to documentation
#423 opened Feb 13, 2025 by ElliottKasoar
@ElliottKasoar
add support for fairchem enhancement New/improved feature or request
#420 opened Feb 13, 2025 by alinelena
1
@alinelena
2
Missing NPT-MTK tutorial documentation Improvements or additions to documentation
#418 opened Feb 12, 2025 by k-harris27
expose etol for geometry optimisation enhancement New/improved feature or request
#409 opened Feb 7, 2025 by alinelena
1
add support for grace enhancement New/improved feature or request
#408 opened Feb 6, 2025 by alinelena
1
@alinelena
Use progress bar for MD enhancement New/improved feature or request good first issue Good for newcomers
#405 opened Feb 4, 2025 by ElliottKasoar
2
Use progress bar for descriptors enhancement New/improved feature or request good first issue Good for newcomers
#404 opened Feb 4, 2025 by ElliottKasoar
Add user installation/upgrade instructions documentation Improvements or additions to documentation
#397 opened Jan 31, 2025 by ElliottKasoar
@ElliottKasoar
1
Improve defaults enhancement New/improved feature or request
#370 opened Dec 12, 2024 by ElliottKasoar
@ElliottKasoar
Use slice.indices() enhancement New/improved feature or request
#364 opened Dec 4, 2024 by oerc0122
Add upload option enhancement New/improved feature or request
#359 opened Nov 28, 2024 by ElliottKasoar Requirements for paper release
@ElliottKasoar
3
phonon bands compressed make it option enhancement New/improved feature or request good first issue Good for newcomers
#356 opened Nov 22, 2024 by alinelena Requirements for paper release
Consider context manager for CLI summary enhancement New/improved feature or request
#345 opened Nov 4, 2024 by ElliottKasoar
Use progress bar for additional calculations enhancement New/improved feature or request good first issue Good for newcomers
#324 opened Oct 8, 2024 by ElliottKasoar
3
geomopt filter_func argument does not support ase.constraints as advertised bug Something isn't working documentation Improvements or additions to documentation priority Urgent attention required
#311 opened Sep 30, 2024 by ajjackson Requirements for paper release
1
5
ProTip! What’s not been updated in a month: updated:<2025-02-03.