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

#576 - LDOS default units inconsitency

Issue - State: open - Opened by timcallow 28 days ago

#575 - SpiPy's simps() is deprecated

Issue - State: open - Opened by pcagas about 1 month ago
Labels: external libs

#574 - Align LDOS vectors to a reference

Pull Request - State: open - Opened by timcallow about 1 month ago - 2 comments

#573 - Monitor observables every `N` epochs

Issue - State: open - Opened by elcorto about 1 month ago
Labels: question

#572 - `during_training_metric` used as validation loss

Issue - State: open - Opened by elcorto about 1 month ago
Labels: bug

#571 - `use_fast_tensor_data_set` breaks `during_training_metric`

Issue - State: open - Opened by elcorto about 1 month ago
Labels: bug

#570 - Flexible snapshot number for data shuffling

Pull Request - State: open - Opened by timcallow about 2 months ago

#569 - pre-commit: don't fix python version

Pull Request - State: open - Opened by elcorto about 2 months ago

#568 - Don't fix Python version in `.pre-commit-config.yaml`

Issue - State: open - Opened by elcorto about 2 months ago
Labels: bug, code quality

#567 - Make activation applied to the output layer optional

Issue - State: open - Opened by elcorto about 2 months ago - 2 comments
Labels: enhancement, needs discussion

#566 - API inconsistencies when saving and loading model snapshots

Issue - State: open - Opened by elcorto about 2 months ago
Labels: needs discussion, api

#565 - Update install documentation for test data version control

Issue - State: open - Opened by dytnvgl about 2 months ago
Labels: documentation

#564 - Shuffling can cause (tiny) information loss

Issue - State: open - Opened by timcallow about 2 months ago

#563 - Use tempfile module for lammps file generation

Pull Request - State: open - Opened by timcallow 2 months ago - 2 comments

#562 - Improve predictor module

Pull Request - State: open - Opened by elcorto 2 months ago

#561 - MALA for 2D materials

Pull Request - State: open - Opened by RandomDefaultUser 2 months ago

#560 - Unified error calculation

Pull Request - State: open - Opened by nerkulec 3 months ago

#559 - Problem building QE (total energy module)

Issue - State: open - Opened by elect86 3 months ago - 5 comments
Labels: install, external libs

#558 - Condition-based display of Conda environment diffs:

Pull Request - State: closed - Opened by DanielKotik 3 months ago

#557 - Improve CI

Pull Request - State: closed - Opened by DanielKotik 3 months ago

#555 - Reavaluate GitHub artifacts versus cache

Issue - State: open - Opened by DanielKotik 3 months ago
Labels: CI/CD

#554 - Add a Dockerfile linter

Issue - State: open - Opened by DanielKotik 3 months ago
Labels: CI/CD

#553 - Document `parameters.descriptor.use_atomic_density_energy_formula`

Issue - State: open - Opened by elcorto 3 months ago
Labels: documentation

#552 - doc: link to GPU usage docs from lammps install section

Pull Request - State: closed - Opened by elcorto 3 months ago - 1 comment

#551 - Crash when using GPU in descriptor calculation

Issue - State: closed - Opened by elcorto 3 months ago - 6 comments
Labels: documentation

#550 - Update CI to use BuildKit as docker builder

Issue - State: open - Opened by DanielKotik 4 months ago
Labels: CI/CD

#549 - Update mirror-to-casus.yml

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#548 - Use legacy builder to build Docker image

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#547 - Enhance diff output of Conda environments

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: not critical, CI/CD

#546 - Adding additional QE.out parsing

Pull Request - State: open - Opened by RandomDefaultUser 4 months ago

#545 - Delete caches after pushes to `develop`, `master` etc.

Issue - State: open - Opened by DanielKotik 4 months ago
Labels: not critical, CI/CD

#544 - Remove caches after pushes to develop/master (+tags)

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#543 - This fixes Node.js 16 deprecation warnings in cpu-tests.yml

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#542 - Use RODARE api instead of hard coded URL:

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#541 - Fix CI installation of openPMD-api

Pull Request - State: closed - Opened by franzpoeschel 4 months ago - 1 comment

#540 - openPMD I/O: fix parallel flushing

Pull Request - State: closed - Opened by franzpoeschel 4 months ago
Labels: bug

#539 - Allow CI runs for normal PRs, but avoid runs for draft PRs

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#538 - Revert "Restrict usage of cache to PRs:"

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: bug, CI/CD

#537 - Improve CI with regards to data repo updates

Issue - State: closed - Opened by DanielKotik 4 months ago - 3 comments
Labels: enhancement, good first issue, help wanted, data, CI/CD

#536 - Make OpenPMD consistent

Issue - State: closed - Opened by RandomDefaultUser 4 months ago - 1 comment
Labels: important, CI/CD

#535 - Remove potentially obsolete step in CI CPU test workflow

Issue - State: closed - Opened by DanielKotik 4 months ago - 1 comment
Labels: CI/CD

#534 - Added RODARE download

Pull Request - State: closed - Opened by RandomDefaultUser 4 months ago - 2 comments
Labels: CI/CD

#533 - Restrict usage of cache to PRs:

Pull Request - State: closed - Opened by DanielKotik 4 months ago

#531 - Clean up caches to stay within GH's storage limit

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#529 - Implementation of ACE descriptors

Pull Request - State: open - Opened by timcallow 4 months ago

#528 - Clean up cache entires after successfull merge of PR

Issue - State: closed - Opened by DanielKotik 4 months ago - 2 comments
Labels: CI/CD

#526 - Align Python versions througout MALA

Issue - State: open - Opened by DanielKotik 4 months ago - 2 comments
Labels: documentation, enhancement, CI/CD

#525 - Use tempfile to handle LAMMPS and QE temporary files

Issue - State: open - Opened by RandomDefaultUser 4 months ago
Labels: enhancement, not critical, external libs

#524 - Update docs workflow and dependencies

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: documentation, CI/CD

#523 - Only trigger test and docs workflows when PR is makred as ready for review

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#522 - Fix workflow issues in cleanup.yml

Pull Request - State: closed - Opened by DanielKotik 4 months ago

#521 - Fix workflow syntax issue in cleanup.yml

Pull Request - State: closed - Opened by DanielKotik 4 months ago

#520 - Fix requeue zombie trials

Pull Request - State: closed - Opened by elcorto 4 months ago - 1 comment

#519 - Add workflow to delete untagged containers

Pull Request - State: closed - Opened by DanielKotik 4 months ago
Labels: CI/CD

#518 - Timestamping LAMMPS temporary files

Pull Request - State: closed - Opened by RandomDefaultUser 4 months ago - 1 comment

#517 - Resolving pytest issues

Pull Request - State: closed - Opened by pcagas 4 months ago - 3 comments

#516 - Remove old container images from package registry

Issue - State: closed - Opened by DanielKotik 4 months ago - 1 comment

#515 - Optuna resume workflow overhaul

Issue - State: open - Opened by elcorto 4 months ago

#514 - Avoid CI runs when PR is still in "draft" mode

Issue - State: closed - Opened by RandomDefaultUser 4 months ago - 2 comments
Labels: enhancement, not critical, CI/CD

#513 - Quickfixing the ACSD

Pull Request - State: open - Opened by RandomDefaultUser 5 months ago

#512 - Add `pre-commit` config, format remaining files

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

#511 - Adopting a code formatting standard

Pull Request - State: closed - Opened by RandomDefaultUser 6 months ago - 4 comments

#510 - Descriptor calculation in python

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

#509 - Issue creating an arbitrary number of snapshots

Issue - State: open - Opened by timcallow 6 months ago - 1 comment

#508 - Code duplications in `predictor.py`

Issue - State: open - Opened by elcorto 6 months ago - 1 comment
Labels: code quality, not critical

#507 - Unused imports

Issue - State: closed - Opened by elcorto 6 months ago - 2 comments
Labels: code quality, not critical

#506 - Remove hardcoded iteration number from data shuffler

Pull Request - State: closed - Opened by franzpoeschel 7 months ago - 4 comments

#505 - Added parallel GPU inference

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

#504 - Fixed total energy module installation

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

#503 - Add warning for lammps pre-processing

Pull Request - State: closed - Opened by timcallow 8 months ago - 1 comment

#502 - SNAP data overwritten for simultaneous pre-processing in same directory

Issue - State: closed - Opened by timcallow 8 months ago - 1 comment
Labels: bug

#501 - Adopt a code formatting standard

Issue - State: closed - Opened by elcorto 8 months ago - 4 comments
Labels: code quality, needs discussion

#500 - Update versioning

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

#499 - v1.2.1 - Minor Bugfixes

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

#498 - fixed indentation in CITATION.cff

Pull Request - State: closed - Opened by psteinb 9 months ago - 1 comment

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

Issue - State: closed - Opened by RandomDefaultUser 9 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 9 months ago
Labels: bug, not critical

#495 - Fixed distributed Optuna running on multiple GPUs

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

#494 - Update CITATION.cff

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

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

Pull Request - State: closed - Opened by RandomDefaultUser 10 months ago - 3 comments

#492 - Zero validation data loss during hyperparameter optimization

Issue - State: closed - Opened by nerkulec 11 months ago - 1 comment
Labels: question

#491 - Hotfixing the tester class

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

#490 - Fixed a bug when loading horovod

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

#489 - Updated MALA logos

Pull Request - State: closed - Opened by acangi 12 months ago
Labels: documentation

#488 - Update MALA logos

Issue - State: closed - Opened by acangi 12 months 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 about 1 year ago

#478 - Implement mechanism to reorder tests

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