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Issues list

Can this software be used in conjunction with plumed for enhanced sampling？
#125 opened Apr 9, 2025 by zhang1045343477
2
Floating Point Exceptions with Sevennet
#117 opened Apr 7, 2025 by rohan335
1
Support constraints in the relaxation feature Entirely new features, not improvements to existing ones help wanted Extra attention is needed
#114 opened Apr 5, 2025 by zdcao121
2
Support non-PBC FairChem models bug Something isn't working
#111 opened Apr 4, 2025 by ryanliu30
1
@AdeeshKolluru
2
Delete old scripts and transfer relevant logic to tests and tutorials docs Improvements or additions to documentation refactor Refactorings
#109 opened Apr 3, 2025 by orionarcher
unit_cell_fire requires stress for evaluation even when cell is fixed enhancement New feature or request fix Bug fix refactor Refactorings ux User experience
#107 opened Apr 3, 2025 by orionarcher
MaceModel does not work with dtype torch.float32 bug Something isn't working
#93 opened Apr 2, 2025 by orionarcher
SevenNetModel does not work with torch.float64 bug Something isn't working
#92 opened Apr 2, 2025 by orionarcher
8
Nudged elastic band implementation feature Entirely new features, not improvements to existing ones help wanted Extra attention is needed
#90 opened Apr 1, 2025 by orionarcher
Implement LBFGS optimizer feature Entirely new features, not improvements to existing ones help wanted Extra attention is needed
#89 opened Apr 1, 2025 by orionarcher
@abhijeetgangan
4
Add robust logging in runners, reporters, autobatchers enhancement New feature or request
#82 opened Mar 28, 2025 by orionarcher
Cite reference implementations for integrators and optimizers when appropriate docs Improvements or additions to documentation
#71 opened Mar 21, 2025 by orionarcher
1
Implement batched versions of math operations used in Frechet and all treatment of complex eigs in logM enhancement New feature or request
#60 opened Mar 16, 2025 by abhijeetgangan
@abhijeetgangan
Allow seeds to be set for individual batches enhancement New feature or request
#51 opened Mar 15, 2025 by orionarcher
Allow batched integrators to evolve systems at different temperatures enhancement New feature or request
#44 opened Mar 14, 2025 by orionarcher
Enable reproducible restarts from stopped simulations docs Improvements or additions to documentation enhancement New feature or request feature Entirely new features, not improvements to existing ones
#43 opened Mar 14, 2025 by orionarcher
Make units tensors / settle on unit handling enhancement New feature or request ux User experience
#26 opened Mar 5, 2025 by orionarcher
Create an ASE calculator Model class enhancement New feature or request
#21 opened Mar 5, 2025 by orionarcher
Write conversion format between HDF5 and popular formats enhancement New feature or request
#19 opened Mar 5, 2025 by orionarcher
Add utilities for automatically downloading open source version of models docs Improvements or additions to documentation enhancement New feature or request feature Entirely new features, not improvements to existing ones good first issue Good for newcomers
#18 opened Mar 5, 2025 by orionarcher
Change default positions to unwrapped feature Entirely new features, not improvements to existing ones fix Bug fix
#17 opened Mar 5, 2025 by orionarcher
@abhijeetgangan
Add an ability to set the default unit system globally enhancement New feature or request ux User experience
#15 opened Mar 5, 2025 by orionarcher
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