mala-project/mala issues and pull requests

#398 - Test data repo 1.3.0->1.4.0

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

#397 - Improved metadata handling with OpenPMD

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

#396 - Fixing the write_additional_data function for older ASE version

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

#395 - Added test for atomic density TEM formula

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

#394 - Fixed cubewriter for 4D data

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

#393 - Fix mirror workflow

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

#392 - Update environment

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

#391 - Updating documentation

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

#390 - fixed redundant learning rate rescaling on restart, now only rescales…

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

#389 - Clean up data handling

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

#388 - Added missing grid dimensions for atomic density

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

#387 - Atomic density cannot be gathered

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

#386 - Got rid of redundandt xyz component cutting

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

#385 - Fix DataConverter

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

#384 - Fix cube writer for 4D density data

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

#383 - Fix openpmd installation in Docker

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

#382 - Clean up DataHandler

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago - 1 comment
Labels: code quality, important

#381 - Update workflows

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

#380 - Fixed multiple rescaling of learning rate in horovod case

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

#379 - Fixed data name for atomic density

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

#378 - Add convenience functions for tester class

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

#377 - Implement intra-snapshot shuffling for lazy loading

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago - 1 comment
Labels: enhancement, important

#376 - Revert pydocstyle command once update is released

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

#375 - Fix Conda environment for OpenPMD

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

#374 - Learning rate rescaled upon restarting.

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

#373 - Fixed cube writer

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

#372 - Enabled reading from .xsf files

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

#371 - Made grid dimensions flexible for data conversion from QE outputs

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

#370 - Incorrect coordinates in Cube writer

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

#369 - Add test for Gaussian decriptor TEM

Issue - State: closed - Opened by RandomDefaultUser almost 2 years ago - 1 comment
Labels: enhancement, important

#368 - Fixing SNAP docs: Forgot one file

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

#367 - Replaced "SNAP" with "Bispectrum" wherever appropriate

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

#366 - Updated the publication list

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

#365 - Add convenience function for ACSD analysis

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

#364 - Descriptor interface overhaul

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

#363 - Hotfix for y-splitting

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

#362 - Port TEM to GPU

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

#361 - Added missing switchflag for y-splitting

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

#360 - Overhauled the DataConverter interface to make it more flexible

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

#359 - Reduced memory footprint

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

#358 - Adaptions for Monte Carlo interface

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

#357 - Integrate OpenPMD into MALA - First round

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

#354 - Update descriptor.py

Pull Request - State: closed - Opened by dytnvgl about 2 years ago

#342 - Make data type in read_additional_calculation_data a keyword argument

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

#331 - Add test for NASWOT and torch.complex

Issue - State: closed - Opened by RandomDefaultUser over 2 years ago
Labels: important

#295 - Create an interface for saving the state of network and other objects at the end of training

Issue - State: closed - Opened by Zevrap-81 over 2 years ago
Labels: enhancement

#291 - Implement density based observables

Issue - State: closed - Opened by RandomDefaultUser over 2 years ago - 1 comment
Labels: enhancement

#284 - Stopping criterion when too much is pruned

Issue - State: open - Opened by RandomDefaultUser over 2 years ago
Labels: bug, not critical

#283 - Use Make to build the doc

Issue - State: closed - Opened by RandomDefaultUser over 2 years ago - 1 comment
Labels: enhancement, not critical

#278 - Docker image + Conda environment for use with GPUs

Issue - State: open - Opened by DanielKotik over 2 years ago - 1 comment
Labels: enhancement, CI/CD

#272 - Improve speed of cpu test workflow with GitHub's action strategy

Issue - State: open - Opened by DanielKotik over 2 years ago - 5 comments
Labels: enhancement, help wanted, not critical, needs discussion, CI/CD

#271 - Combine Docker images, CPU+GPU?

Issue - State: open - Opened by DanielKotik over 2 years ago
Labels: help wanted, not critical, needs discussion, CI/CD

#261 - Implement flexible parallelization

Issue - State: closed - Opened by RandomDefaultUser almost 3 years ago - 1 comment
Labels: enhancement, needs discussion

#234 - Find out why parallel MD calculation stops

Issue - State: closed - Opened by RandomDefaultUser almost 3 years ago - 1 comment
Labels: bug, not critical

#233 - Fix spurious copy() statement in LAMMPS interface

Issue - State: closed - Opened by RandomDefaultUser almost 3 years ago - 2 comments
Labels: bug, important

#189 - Implement constant_liar?

Issue - State: closed - Opened by RandomDefaultUser over 3 years ago - 1 comment
Labels: enhancement, not critical, needs discussion

#165 - Future data repositories - where to store them?

Issue - State: closed - Opened by DanielKotik over 3 years ago - 5 comments
Labels: important, data

#60 - Runtime warning/Overflow in test-workflow

Issue - State: closed - Opened by RandomDefaultUser over 3 years ago - 3 comments
Labels: bug, not critical

#40 - Use horovod for lazy-loading-like functionality

Issue - State: closed - Opened by RandomDefaultUser over 3 years ago - 5 comments
Labels: enhancement, not critical

#13 - UPDATE: Extend/Improve CI

Issue - State: open - Opened by RandomDefaultUser over 3 years ago - 16 comments
Labels: enhancement, not critical, CI/CD

#3 - OpenPMD integration

Issue - State: closed - Opened by RandomDefaultUser over 3 years ago - 1 comment
Labels: enhancement

GitHub / mala-project/mala issues and pull requests