Ecosyste.ms: Issues

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GitHub / mala-project/mala issues and pull requests

#598 - Address incosistencies in DataScaling infrastructure

Pull Request - State: open - Opened by RandomDefaultUser about 1 month ago

#597 - Deprecate "SNAP" option for descriptors

Issue - State: open - Opened by RandomDefaultUser about 1 month ago
Labels: important

#596 - Revert pydocstyle command

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

#595 - Implemented `tempfile` for TEM

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

#594 - Add coverage to tests

Pull Request - State: closed - Opened by timcallow about 1 month ago - 1 comment

#593 - Active Learning

Pull Request - State: open - Opened by RandomDefaultUser about 1 month ago

#592 - Add coverage to tests

Issue - State: closed - Opened by timcallow about 1 month ago - 1 comment

#591 - Change default units when reading from cube files

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

#590 - Fix ParametersNetwork doc strings

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

#589 - Some `ParametersNetwork` attrs don't show up in Sphinx API docs TOC

Issue - State: closed - Opened by elcorto about 1 month ago - 1 comment

#588 - Renamed loading method in ASE calculator

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

#587 - Add missing parameter docstrings

Issue - State: open - Opened by RandomDefaultUser about 1 month ago - 1 comment
Labels: documentation, not critical

#586 - Move "use_atomic_density_energy_formula" parameter

Issue - State: open - Opened by RandomDefaultUser about 1 month ago
Labels: enhancement, important

#585 - Density reading incompatible with postprocessing

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

#584 - Validation every N steps

Pull Request - State: closed - Opened by nerkulec about 2 months ago - 1 comment

#583 - Make from_numpy_file usable for DOS

Pull Request - State: closed - Opened by RandomDefaultUser about 2 months ago

#582 - Update GPU/production run docs

Pull Request - State: closed - Opened by RandomDefaultUser about 2 months ago - 1 comment

#581 - Overhauled time reporting

Pull Request - State: closed - Opened by RandomDefaultUser about 2 months ago

#580 - Automatically added during training metric to validation_metrics

Pull Request - State: closed - Opened by RandomDefaultUser about 2 months ago

#579 - Small bugfixes

Pull Request - State: closed - Opened by RandomDefaultUser about 2 months ago

#578 - Implement LDOS alignment for OpenPMD

Issue - State: open - Opened by RandomDefaultUser about 2 months ago
Labels: enhancement, not critical

#576 - LDOS default units inconsitency

Issue - State: closed - Opened by timcallow 3 months ago - 1 comment

#575 - SpiPy's simps() is deprecated

Issue - State: closed - Opened by pcagas 3 months ago
Labels: external libs

#574 - Align LDOS vectors to a reference

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

#573 - Monitor observables every `N` epochs

Issue - State: open - Opened by elcorto 3 months ago - 8 comments
Labels: question

#572 - `during_training_metric` used as validation loss

Issue - State: closed - Opened by elcorto 3 months ago - 2 comments
Labels: bug

#571 - `use_fast_tensor_data_set` breaks `during_training_metric`

Issue - State: closed - Opened by elcorto 3 months ago - 1 comment
Labels: bug

#570 - Flexible snapshot number for data shuffling

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

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

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

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

Issue - State: closed - Opened by elcorto 4 months ago - 1 comment
Labels: bug, code quality

#567 - Make activation applied to the output layer optional

Issue - State: open - Opened by elcorto 4 months ago - 2 comments
Labels: enhancement, needs discussion

#566 - API inconsistencies when saving and loading model snapshots

Issue - State: closed - Opened by elcorto 4 months ago - 3 comments
Labels: needs discussion, api

#565 - Update install documentation for test data version control

Issue - State: closed - Opened by dytnvgl 4 months ago
Labels: documentation

#564 - Shuffling can cause (tiny) information loss

Issue - State: open - Opened by timcallow 4 months ago - 1 comment

#563 - Use tempfile module for lammps file generation

Pull Request - State: closed - Opened by timcallow 4 months ago - 2 comments

#562 - Improve predictor module

Pull Request - State: closed - Opened by elcorto 4 months ago - 5 comments

#561 - MALA for 2D materials

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

#560 - Unified error calculation

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

#559 - Problem building QE (total energy module)

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

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

Pull Request - State: closed - Opened by DanielKotik 5 months ago

#557 - Improve CI

Pull Request - State: closed - Opened by DanielKotik 5 months ago

#555 - Reavaluate GitHub artifacts versus cache

Issue - State: open - Opened by DanielKotik 5 months ago
Labels: CI/CD

#554 - Add a Dockerfile linter

Issue - State: open - Opened by DanielKotik 5 months ago
Labels: CI/CD

#553 - Document `parameters.descriptor.use_atomic_density_energy_formula`

Issue - State: closed - Opened by elcorto 5 months ago - 2 comments
Labels: documentation

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

Pull Request - State: closed - Opened by elcorto 5 months ago - 1 comment

#551 - Crash when using GPU in descriptor calculation

Issue - State: closed - Opened by elcorto 5 months ago - 6 comments
Labels: documentation

#550 - Update CI to use BuildKit as docker builder

Issue - State: open - Opened by DanielKotik 6 months ago
Labels: CI/CD

#549 - Update mirror-to-casus.yml

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

#548 - Use legacy builder to build Docker image

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

#547 - Enhance diff output of Conda environments

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: not critical, CI/CD

#546 - Adding additional QE.out parsing

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

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

Issue - State: open - Opened by DanielKotik 6 months ago
Labels: not critical, CI/CD

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

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

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

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

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

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

#541 - Fix CI installation of openPMD-api

Pull Request - State: closed - Opened by franzpoeschel 6 months ago - 1 comment

#540 - openPMD I/O: fix parallel flushing

Pull Request - State: closed - Opened by franzpoeschel 6 months ago
Labels: bug

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

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

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

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: bug, CI/CD

#537 - Improve CI with regards to data repo updates

Issue - State: closed - Opened by DanielKotik 6 months ago - 3 comments
Labels: enhancement, good first issue, help wanted, data, CI/CD

#536 - Make OpenPMD consistent

Issue - State: closed - Opened by RandomDefaultUser 6 months ago - 1 comment
Labels: important, CI/CD

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

Issue - State: closed - Opened by DanielKotik 6 months ago - 1 comment
Labels: CI/CD

#534 - Added RODARE download

Pull Request - State: closed - Opened by RandomDefaultUser 6 months ago - 2 comments
Labels: CI/CD

#533 - Restrict usage of cache to PRs:

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

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

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

#529 - Implementation of ACE descriptors

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

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

Issue - State: closed - Opened by DanielKotik 6 months ago - 2 comments
Labels: CI/CD

#526 - Align Python versions througout MALA

Issue - State: open - Opened by DanielKotik 6 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 6 months ago - 1 comment
Labels: enhancement, not critical, external libs

#524 - Update docs workflow and dependencies

Pull Request - State: closed - Opened by DanielKotik 6 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 6 months ago
Labels: CI/CD

#522 - Fix workflow issues in cleanup.yml

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

#521 - Fix workflow syntax issue in cleanup.yml

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

#520 - Fix requeue zombie trials

Pull Request - State: closed - Opened by elcorto 6 months ago - 1 comment

#519 - Add workflow to delete untagged containers

Pull Request - State: closed - Opened by DanielKotik 6 months ago
Labels: CI/CD

#518 - Timestamping LAMMPS temporary files

Pull Request - State: closed - Opened by RandomDefaultUser 6 months ago - 1 comment

#517 - Resolving pytest issues

Pull Request - State: closed - Opened by pcagas 6 months ago - 3 comments

#516 - Remove old container images from package registry

Issue - State: closed - Opened by DanielKotik 6 months ago - 1 comment

#515 - Optuna resume workflow overhaul

Issue - State: open - Opened by elcorto 6 months ago

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

Issue - State: closed - Opened by RandomDefaultUser 6 months ago - 2 comments
Labels: enhancement, not critical, CI/CD

#513 - Quickfixing the ACSD

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

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

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

#511 - Adopting a code formatting standard

Pull Request - State: closed - Opened by RandomDefaultUser 8 months ago - 4 comments

#510 - Descriptor calculation in python

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

#509 - Issue creating an arbitrary number of snapshots

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

#508 - Code duplications in `predictor.py`

Issue - State: closed - Opened by elcorto 8 months ago - 2 comments
Labels: code quality, not critical

#507 - Unused imports

Issue - State: closed - Opened by elcorto 8 months ago - 2 comments
Labels: code quality, not critical

#506 - Remove hardcoded iteration number from data shuffler

Pull Request - State: closed - Opened by franzpoeschel 9 months ago - 4 comments

#505 - Added parallel GPU inference

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

#504 - Fixed total energy module installation

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

#503 - Add warning for lammps pre-processing

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

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

Issue - State: closed - Opened by timcallow 10 months ago - 1 comment
Labels: bug

#501 - Adopt a code formatting standard

Issue - State: closed - Opened by elcorto 10 months ago - 4 comments
Labels: code quality, needs discussion

#500 - Update versioning

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

#499 - v1.2.1 - Minor Bugfixes

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