Ecosyste.ms: Issues

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GitHub / atomistic-machine-learning/schnetpack issues and pull requests

#459 - Fix configs and docstrings

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#458 - Cached NBL takes nbh_transforms

Pull Request - State: closed - Opened by jnsLs over 2 years ago

#457 - Updates for response experiments / NMR utilities

Pull Request - State: closed - Opened by mgastegger over 2 years ago

#456 - Separate metric objects for train/val/test

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#455 - Fix metrics computation

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#454 - Fix load_properties

Pull Request - State: closed - Opened by NiklasGebauer over 2 years ago

#453 - Representation block requires '_offsets' key from data

Issue - State: closed - Opened by EnoshI over 2 years ago - 6 comments

#452 - Setting the model for our own data.

Issue - State: closed - Opened by Dipannoy over 2 years ago - 1 comment

#451 - Add mixing layers to SO3net

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#450 - Fix ScaleProperty transform

Pull Request - State: closed - Opened by mgastegger over 2 years ago

#449 - New release of schnetpack on PyPI?

Issue - State: closed - Opened by chgaul over 2 years ago - 2 comments

#448 - SO3 representation

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#447 - Moved and adapted CLI docs for MD.

Pull Request - State: closed - Opened by mgastegger over 2 years ago

#446 - NeighborListWrapper is removed

Pull Request - State: closed - Opened by jnsLs over 2 years ago

#445 - Add SO3 ops and layers

Pull Request - State: closed - Opened by ktschuett over 2 years ago
Labels: enhancement

#444 - Add config docs

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#443 - Make compatible with older PyTorch versions

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#442 - Add workaround for pytorch issue with serializing dtype

Pull Request - State: closed - Opened by ktschuett over 2 years ago

#441 - maxstep can be used to renormalize the integration steps

Pull Request - State: closed - Opened by jnsLs over 2 years ago

#440 - TypeError occurred when train models with the CLI

Issue - State: closed - Opened by wangzai-zfw over 2 years ago - 3 comments

#340 - Will the next version of SchNetPack include SpookyNet?

Issue - State: closed - Opened by Sangwon91 over 3 years ago - 2 comments
Labels: feature request

#318 - physnet max to dev

Pull Request - State: closed - Opened by MaxH1996 over 3 years ago

#307 - Does trained schnet potential be able to use in LAMMPS?

Issue - State: closed - Opened by Roy-Kid over 3 years ago - 3 comments
Labels: help wanted, feature request

#248 - running on HPC cluster with multiple CPUs

Issue - State: closed - Opened by xinglong-zhang over 4 years ago - 1 comment