atomistic-machine-learning/schnetpack issues and pull requests

#659 - update versions for release

Pull Request - State: closed - Opened by stefaanhessmann 6 months ago

#658 - fixes bug and updates to new simpy verison

Pull Request - State: closed - Opened by stefaanhessmann 6 months ago

#657 - MPI error in lammps

Issue - State: open - Opened by wzy461143268 6 months ago - 2 comments

#656 - fixes bug in RemoveOffsets for intensive properties

Pull Request - State: closed - Opened by stefaanhessmann 6 months ago

#655 - load model and upgrade version in spkpredict

Pull Request - State: closed - Opened by jnsLs 6 months ago

#654 - upgrade dependencies to numpy 2

Pull Request - State: closed - Opened by stefaanhessmann 6 months ago

#653 - Sh/elementwise statistics

Pull Request - State: open - Opened by stefaanhessmann 6 months ago - 1 comment

#652 - Delete src/scripts/test_ase.py

Pull Request - State: closed - Opened by stefaanhessmann 6 months ago

#651 - md seed is initialized randomly if not specified

Pull Request - State: closed - Opened by jnsLs 6 months ago

#650 - first draft of MultipleTrainEpochsSampler

Pull Request - State: open - Opened by jnsLs 6 months ago

#649 - Jl/train set sampler

Pull Request - State: closed - Opened by jnsLs 6 months ago

#648 - added black workflow

Pull Request - State: closed - Opened by stefaanhessmann 7 months ago - 1 comment

#647 - Question about training/running on several GPU

Issue - State: closed - Opened by carlosbornes 7 months ago - 6 comments

#646 - drafting the load_model method with conversion between spk versions

Pull Request - State: closed - Opened by jnsLs 7 months ago

#645 - Jl/upgrade black

Pull Request - State: closed - Opened by jnsLs 7 months ago

#644 - Update spkdeploy

Pull Request - State: closed - Opened by jnsLs 8 months ago

#643 - setting required_derivatives to zero instead of empty list

Pull Request - State: closed - Opened by jnsLs 8 months ago

#642 - Question about transform.RemoveOffsets

Issue - State: closed - Opened by MasterLucas 8 months ago - 2 comments

#641 - Testing a trained model

Issue - State: closed - Opened by MasterLucas 8 months ago - 4 comments

#640 - test rtd

Pull Request - State: closed - Opened by jnsLs 8 months ago

#639 - Fluctuations in Training Loss Functions

Issue - State: closed - Opened by MasterLucas 8 months ago - 2 comments

#638 - batchwise optimizer is deprecated

Pull Request - State: closed - Opened by jnsLs 8 months ago

#637 - Model Testing

Issue - State: closed - Opened by MasterLucas 8 months ago - 4 comments

#636 - if no seed is specified, it is chosen randomly

Pull Request - State: closed - Opened by jnsLs 8 months ago

#635 - Atomic energies

Issue - State: closed - Opened by rothjo 9 months ago - 2 comments

#634 - restructure embeddings to avoid issues with torch jit

Pull Request - State: closed - Opened by Stefaanhess 9 months ago

#633 - Accessing properties in `.db` files, tutorials 1, 2.

Issue - State: closed - Opened by CalmScout 9 months ago - 3 comments

#632 - Issue using spkdeploy

Issue - State: closed - Opened by jap93 9 months ago - 3 comments
Labels: bug

#631 - SchNetPack on SMILES only input data

Issue - State: closed - Opened by CalmScout 10 months ago - 4 comments

#630 - spktrain not able to save model

Issue - State: closed - Opened by gulsumgudukbay 10 months ago - 4 comments

#629 - Data package

Pull Request - State: closed - Opened by romanpresniakov 10 months ago

#628 - Slow training on QM9

Issue - State: closed - Opened by CalmScout 10 months ago - 5 comments

#627 - add bernstein and physnet radial basis plus real spherical harmonics

Pull Request - State: closed - Opened by epens94 10 months ago

#626 - TypeError: data type 'str448' not understood

Issue - State: closed - Opened by Kailejiang 10 months ago - 2 comments

#625 - Forces with PBC

Issue - State: closed - Opened by owainbeynon 10 months ago - 7 comments

#624 - Prediction and target not the same shape

Issue - State: closed - Opened by sam-j-hall 10 months ago - 4 comments

#623 - Add tmqm dataset

Pull Request - State: closed - Opened by sgugler 10 months ago - 1 comment

#622 - Ep/qmml

Pull Request - State: closed - Opened by epens94 11 months ago

#621 - fixed device (cpu) in qm9 tutorial

Pull Request - State: closed - Opened by jnsLs 11 months ago

#620 - Training the model on QM9.

Issue - State: closed - Opened by renatofrazzato 11 months ago - 2 comments

#619 - Schnetpack version change: AtomsData

Issue - State: closed - Opened by librame17 11 months ago - 1 comment

#618 - PBC issue with LAMMPS interface (probably with fix)

Issue - State: open - Opened by andreas-er 11 months ago - 1 comment
Labels: bug

#617 - fix backwards compatibility and clean up

Pull Request - State: closed - Opened by Stefaanhess 11 months ago

#616 - Kk/qm7 x

Pull Request - State: closed - Opened by khaledkah 11 months ago - 1 comment

#615 - Added steps for user controlled data screening and hyper parameter testing

Pull Request - State: closed - Opened by santos-adh114 11 months ago

#614 - quick model save patch

Pull Request - State: closed - Opened by jnsLs 12 months ago

#613 - Problems during training

Issue - State: closed - Opened by MasterLucas 12 months ago - 4 comments

#612 - Data download + ingest + loader for QM7-X dataset

Pull Request - State: closed - Opened by twoPaiSquared 12 months ago

#611 - Adding the functionality to define matmul precision for pytorch in configs

Pull Request - State: closed - Opened by twoPaiSquared 12 months ago - 1 comment

#610 - added wandb logger

Pull Request - State: closed - Opened by jnsLs 12 months ago

#609 - Problem with the "Preparing your own data" tutorial

Issue - State: closed - Opened by mariofp77 12 months ago - 5 comments

#608 - Embedding spin multiplicity and charge based on SpookyNet implementation

Pull Request - State: closed - Opened by epens94 almost 1 year ago - 5 comments

#607 - Printing results using config.yaml

Issue - State: closed - Opened by odbadrakh about 1 year ago - 3 comments

#606 - random split is default

Pull Request - State: closed - Opened by jnsLs about 1 year ago

#605 - Jl/rmd17 train split fix

Pull Request - State: closed - Opened by jnsLs about 1 year ago

#604 - Ep/electronic embeeding

Pull Request - State: closed - Opened by epens94 about 1 year ago

#603 - Ep/electronic embeeding

Pull Request - State: closed - Opened by epens94 about 1 year ago

#602 - Ep/electronic embeeding

Pull Request - State: closed - Opened by epens94 about 1 year ago