Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / mala-project/mala issues and pull requests

#498 - fixed indentation in CITATION.cff

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

#497 - Optuna v3.x.x no longer compatible with zombie trial cleaning

Issue - State: closed - Opened by RandomDefaultUser 11 months ago - 2 comments
Labels: bug, critical

#496 - GPU Graphs fail when used with batch size that is not divisor of data set size

Issue - State: open - Opened by RandomDefaultUser 11 months ago
Labels: bug, not critical

#495 - Fixed distributed Optuna running on multiple GPUs

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

#494 - Update CITATION.cff

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

#493 - Hotfixing a problem with DOS comparison in the Tester class

Pull Request - State: closed - Opened by RandomDefaultUser about 1 year ago - 3 comments

#492 - Zero validation data loss during hyperparameter optimization

Issue - State: closed - Opened by nerkulec about 1 year ago - 1 comment
Labels: question

#491 - Hotfixing the tester class

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

#490 - Fixed a bug when loading horovod

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

#489 - Updated MALA logos

Pull Request - State: closed - Opened by acangi about 1 year ago
Labels: documentation

#488 - Update MALA logos

Issue - State: closed - Opened by acangi about 1 year ago
Labels: documentation, not critical

#487 - Memory leak when running long GPU inferences

Issue - State: open - Opened by RandomDefaultUser about 1 year ago
Labels: bug, important

#486 - Update develop from release

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

#485 - Add uncorrelated snapshot parsing from MALADA to MALA

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

#484 - Multiple GPUs using DataParallel

Pull Request - State: closed - Opened by nerkulec about 1 year ago - 6 comments

#483 - Data scaling: API and documentation

Issue - State: open - Opened by elcorto about 1 year ago
Labels: documentation, api

#482 - Data scaling: row vs. column and naming of methods

Issue - State: open - Opened by elcorto about 1 year ago
Labels: documentation

#481 - Modify example ex19 to execute training if needed

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

#480 - `ex19_ase_calculator_with_uncertainty.py`: missing data

Issue - State: closed - Opened by elcorto about 1 year ago - 3 comments
Labels: data

#479 - Hotfixing some test issues

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

#478 - Implement mechanism to reorder tests

Issue - State: closed - Opened by RandomDefaultUser over 1 year ago - 1 comment
Labels: enhancement, important, testing

#477 - Lazy loading with prefetching seems to hang in test suite

Issue - State: open - Opened by RandomDefaultUser over 1 year ago
Labels: bug, important, testing

#476 - OpenPMD interface fails after LAMMPS usage

Issue - State: open - Opened by RandomDefaultUser over 1 year ago - 9 comments
Labels: bug, important

#475 - `examples_test.py` cannot be run in parallel

Issue - State: closed - Opened by elcorto over 1 year ago - 1 comment
Labels: not critical, testing

#474 - Tests in `examples_test.py` fail when run from outside the `test` dir

Issue - State: closed - Opened by elcorto over 1 year ago
Labels: not critical, testing

#473 - Make `oapackage` conditional on this optional package being present

Issue - State: closed - Opened by elcorto over 1 year ago - 1 comment
Labels: testing

#472 - Fix possible TEM build silent fail

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

#471 - MALA v1.2.0

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

#470 - Is it possible to simplify the installation with a package manager like conda?

Issue - State: open - Opened by jan-janssen over 1 year ago - 1 comment
Labels: enhancement, not critical, install, external libs

#469 - `build_total_energy_module.sh` can silently fail

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

#468 - Building TEM with `cmake`-built QE not supported

Issue - State: open - Opened by elcorto over 1 year ago - 1 comment
Labels: not critical, install, external libs

#467 - Improve defaults and docs

Pull Request - State: closed - Opened by RandomDefaultUser over 1 year ago - 4 comments

#466 - MALA-DDP

Pull Request - State: closed - Opened by dytnvgl over 1 year ago - 14 comments

#465 - Fix ValueError in test_snapshot

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

#464 - Fix `pkqmeans` and `oapackage` install

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

#463 - Log files are now separated again

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

#462 - Implement Atomic forces

Pull Request - State: open - Opened by RandomDefaultUser over 1 year ago

#461 - Implemented multi lazy loading for OpenPMD

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

#460 - Adjusted NASWOT accuracy

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

#458 - openPMD: shuffle data in parallel

Pull Request - State: closed - Opened by franzpoeschel over 1 year ago - 1 comment
Labels: enhancement

#457 - examples: update clean script

Pull Request - State: closed - Opened by elcorto over 1 year ago
Labels: enhancement

#456 - lammps Python binding: install of lammps wheel fails

Issue - State: closed - Opened by elcorto over 1 year ago - 4 comments
Labels: bug

#455 - lammps Python binding: documentation needs update

Issue - State: closed - Opened by elcorto over 1 year ago - 5 comments
Labels: documentation

#454 - Installation breaks when using opt setup flag (pqkmeans, oapackage cannot be installed)

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

#453 - Remove pandas from requirements.txt

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

#452 - Unclear `pandas` dependency in conda envs

Issue - State: closed - Opened by elcorto over 1 year ago - 1 comment

#451 - Unused `pandas` dependency in `requirements.txt`

Issue - State: closed - Opened by elcorto over 1 year ago - 2 comments

#450 - Enabling GPU calculation of descriptors via LAMMPS

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

#449 - CI for openPMD

Pull Request - State: closed - Opened by franzpoeschel over 1 year ago - 3 comments
Labels: testing

#448 - Updated saving for ASE calculator (for MC simulations)

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

#447 - Merge MinterPy descriptors

Issue - State: closed - Opened by RandomDefaultUser over 1 year ago
Labels: enhancement, important

#445 - Shuffle from openPMD datasets

Pull Request - State: closed - Opened by franzpoeschel over 1 year ago - 1 comment
Labels: enhancement

#444 - For LDOS and density, the grid dimensions are now read

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

#443 - Enable testing on training and validation sets

Issue - State: closed - Opened by kyledmiller over 1 year ago

#442 - Generalize Tester class to test training and validation partitions

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

#441 - Implemented basic NN ensemble class

Pull Request - State: closed - Opened by RandomDefaultUser over 1 year ago - 3 comments

#440 - Added density and DOS as options to tester

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

#439 - Added a test for NASWOT

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

#438 - Git LFS mentioned in docs now

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

#437 - Adapted the CI for FP32

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

#436 - Use array compression to save data

Issue - State: closed - Opened by elcorto over 1 year ago - 3 comments
Labels: enhancement, not critical, data

#435 - Save and load training data in FP32

Pull Request - State: closed - Opened by RandomDefaultUser over 1 year ago - 6 comments

#434 - Implement lazy loading changes from Josh Romero

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

#433 - Accuracy wildly wrong when loading numpy32 data

Issue - State: closed - Opened by RandomDefaultUser over 1 year ago
Labels: bug, critical

#432 - `clear_data` now default behavior

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

#431 - Active/Selective Sampling

Pull Request - State: closed - Opened by kyledmiller over 1 year ago
Labels: enhancement

#430 - Make early_stopping_threshold behavior consistent with description

Pull Request - State: closed - Opened by kyledmiller over 1 year ago
Labels: bug

#429 - early_stopping_threshold mismatch between description and behavior

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

#428 - Fix `ValueError` for band energy metric

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

#427 - Band energy metric throws ValueError

Issue - State: closed - Opened by nerkulec over 1 year ago - 1 comment
Labels: bug, important

#426 - Additional calculation data in saved models

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

#425 - Small fixes for MALA tutorial

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

#424 - Active learning

Pull Request - State: closed - Opened by kyledmiller over 1 year ago
Labels: enhancement, to do

#423 - Implement Active Learning

Issue - State: open - Opened by kyledmiller over 1 year ago
Labels: enhancement, to do

#421 - Improved upon ACSD analysis

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#420 - Allowing full output for tests

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#419 - Made data preparation default for trainer loading

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#418 - Uneven splitting across y-dimension

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#417 - Add OpenPMD read support for data shuffling and parallelize

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago - 3 comments
Labels: enhancement, not critical

#416 - Implemented DataShuffler class

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago - 1 comment

#415 - Enabled ACSD for atomic density

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#414 - Full model saving/loading

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#413 - Removed Al36 data from mala

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#412 - Add convenience functions for the Tester class

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#411 - Added ACSD Optimizer class

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#410 - Set new defaults

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago - 2 comments
Labels: enhancement, important

#409 - Incorporated changes from Josh Romero (Nvidia)

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago - 8 comments

#408 - Clustered lazy loading does not work with flexible grid sizes

Issue - State: closed - Opened by timcallow almost 2 years ago - 1 comment
Labels: bug, not critical

#407 - Integrate OpenPMD into MALA - Second round

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#406 - Pointing LAMMPS installation to MALA fork now

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#405 - Accelerating TEM with GPU

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#404 - Flexible data handling: allow different grid sizes

Pull Request - State: closed - Opened by timcallow almost 2 years ago

#403 - Mention git lfs in data repo installation

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago
Labels: bug, documentation, important

#402 - Fixed atomic density based TEM for parallel

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#401 - Made output formats consistent with ASE

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago

#400 - Added overflow check in Fermi function

Pull Request - State: closed - Opened by RandomDefaultUser almost 2 years ago - 1 comment

#399 - Port LAMMPS descriptor calculation to GPU

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago - 2 comments
Labels: enhancement