Ecosyste.ms: Issues

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

GitHub / aiida-vasp/aiida-vasp issues and pull requests

#632 - Updating the github actions so that they use the Node.js 16 based ones.

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

#631 - DevOps: Update the Github Actions

Issue - State: closed - Opened by JPchico over 1 year ago
Labels: feature

#630 - Remove the local `BaseRestartWorkChain`

Issue - State: closed - Opened by JPchico over 1 year ago
Labels: aiida-core 2.x

#628 - No POTCAR family available

Issue - State: open - Opened by SmallBearC almost 2 years ago - 5 comments

#627 - Cannot found `misc` outputs

Issue - State: closed - Opened by s1mploy almost 2 years ago - 13 comments

#626 - Problem with 'm_constr' tag

Issue - State: closed - Opened by Leiqiao9574 almost 2 years ago - 3 comments

#625 - Improved workflow sets

Pull Request - State: closed - Opened by zhubonan almost 2 years ago - 12 comments

#624 - Respect settings on INCAR validation at Calculation Level

Pull Request - State: closed - Opened by zhubonan almost 2 years ago - 4 comments

#623 - Removed VerifyWorkChain

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

#622 - Update initial parts of documentation in prep for v2 release

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

#621 - Added test to check the exit code when critical files are missing

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

#620 - Precommit, linting, added flynt to be aligned more with present aiida core

Pull Request - State: closed - Opened by espenfl almost 2 years ago - 3 comments

#619 - Added sandbox fixture for test folder

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

#618 - Replace `Folder` with `SandboxFolder` for test fixtures

Issue - State: closed - Opened by espenfl almost 2 years ago - 4 comments

#617 - Pinned to new release of aiida core and fixed profile tests

Pull Request - State: closed - Opened by espenfl almost 2 years ago - 11 comments

#616 - Stuck at "Waiting for transport task: upload"

Issue - State: closed - Opened by raoraoyou almost 2 years ago - 2 comments

#615 - DevOps: Fix the nightly workflow

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

#614 - Disabled required for custom output namespace

Pull Request - State: closed - Opened by espenfl almost 2 years ago - 3 comments

#612 - Option to omit static run in relax workchain

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

#611 - Need help on how to use unsupported incar parameters

Issue - State: closed - Opened by sylviancadars about 2 years ago - 4 comments

#610 - Fix aiida-3.x warnings

Pull Request - State: closed - Opened by JPchico about 2 years ago - 5 comments

#609 - Deviating from develop to maintain a version that supports core v1

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

#608 - How should I set atom-dependant values in inputs.parameters.incar ?

Issue - State: closed - Opened by sylviancadars about 2 years ago - 7 comments

#607 - Fix compatibility with parsevasp development branch

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

#606 - Use pyproject.toml instead of setup.py

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

#605 - fix a bug when generating inputs for NEB calculations

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

#604 - Parsing and pass velocities in CONTCAR

Issue - State: open - Opened by zhubonan over 2 years ago - 2 comments

#603 - Problem with INCAR parsing

Issue - State: closed - Opened by sylviancadars over 2 years ago - 3 comments

#602 - No POTCAR family available

Issue - State: closed - Opened by hmhoseini over 2 years ago - 1 comment

#601 - Tutorials/run_fcc_si_workchain.py

Issue - State: closed - Opened by Feugmo over 2 years ago - 2 comments

#600 - Deviating from develop to maintain a version that supports core v1

Pull Request - State: closed - Opened by espenfl over 2 years ago - 4 comments

#599 - Update README.rst

Pull Request - State: closed - Opened by zhubonan over 2 years ago - 1 comment

#598 - Uploading POTCAR FILE

Issue - State: closed - Opened by Feugmo over 2 years ago - 12 comments

#597 - Preparing for the release v2.2.0

Pull Request - State: closed - Opened by espenfl over 2 years ago - 5 comments

#596 - Could not upload vasp-postcar family with aiida 2.0

Issue - State: closed - Opened by sylviancadars over 2 years ago - 19 comments

#595 - mock enhancement and executable notebook examples.

Pull Request - State: closed - Opened by zhubonan over 2 years ago - 1 comment

#594 - Preparing for release compatibility release 2.2.0

Pull Request - State: closed - Opened by espenfl over 2 years ago - 7 comments

#593 - Error with parser in aiida-vasp v 2.1.0

Issue - State: closed - Opened by sylviancadars over 2 years ago - 4 comments

#592 - Remove check of handler type

Pull Request - State: closed - Opened by zhubonan over 2 years ago - 2 comments

#591 - Discussion: error correction framework

Issue - State: open - Opened by zhubonan over 2 years ago - 32 comments
Labels: feature

#590 - "critical_notifications" in parser settings

Issue - State: closed - Opened by atztogo over 2 years ago - 9 comments

#589 - Tailored handlers for ACWF study

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#588 - aiida.workflows

Issue - State: closed - Opened by Feugmo over 2 years ago - 3 comments

#587 - Updated parsevasp dependency

Pull Request - State: closed - Opened by espenfl over 2 years ago - 2 comments

#585 - Iteration numbers of repeated VASP runs in relax.convergence_max_iterations

Issue - State: open - Opened by atztogo over 2 years ago - 2 comments

#584 - Added initial fixes to comply with core v2

Pull Request - State: closed - Opened by espenfl over 2 years ago - 8 comments

#583 - Priority of incar parameters

Issue - State: open - Opened by gpetretto over 2 years ago - 4 comments

#582 - Bump parsevasp git commit hash

Pull Request - State: closed - Opened by atztogo over 2 years ago - 1 comment

#581 - UnknownPotcarWarning for (probably) all elements

Issue - State: closed - Opened by atztogo over 2 years ago - 7 comments

#580 - Catch cases where site_magnetization output can be empty

Pull Request - State: closed - Opened by zhubonan almost 3 years ago - 2 comments

#579 - Update parsevasp version

Pull Request - State: closed - Opened by atztogo almost 3 years ago - 1 comment

#578 - Fix magmom carry in relax workchain

Pull Request - State: closed - Opened by zhubonan almost 3 years ago - 3 comments

#577 - Fixing a small issue with the magnetization in the relax workchain

Pull Request - State: closed - Opened by JPchico almost 3 years ago - 1 comment

#576 - Pinning the pre-commit requirements to those in aiida-core. Fixes #573

Pull Request - State: closed - Opened by JPchico almost 3 years ago - 3 comments

#575 - Moved pre-commit tests into tox

Pull Request - State: closed - Opened by espenfl almost 3 years ago - 6 comments

#574 - Move pre-commit inside a tox environment

Issue - State: closed - Opened by espenfl almost 3 years ago

#573 - Pin pre-commit configuration to aiida-core

Issue - State: closed - Opened by JPchico almost 3 years ago - 11 comments

#572 - Adding a check for the site magnetization compatibility with lorbit o…

Pull Request - State: closed - Opened by JPchico almost 3 years ago - 3 comments

#571 - Allow site magnetization to be carried over

Pull Request - State: closed - Opened by zhubonan almost 3 years ago - 4 comments

#570 - Adding site-magnetization and lorbit checks

Pull Request - State: closed - Opened by JPchico almost 3 years ago - 8 comments

#569 - Definition of position delta in compare_structures

Issue - State: open - Opened by atztogo almost 3 years ago - 3 comments

#568 - Minor interface change of VaspImmigrantWorkChain

Pull Request - State: closed - Opened by atztogo almost 3 years ago - 4 comments

#567 - Smearing inputs in BandsWorkChain

Issue - State: open - Opened by lan496 almost 3 years ago

#566 - Set job poll interval to zero in localhost fixture

Pull Request - State: closed - Opened by lan496 almost 3 years ago - 2 comments

#564 - Unnecessary long job poll interval for localhost pytest fixture

Issue - State: closed - Opened by lan496 almost 3 years ago - 3 comments

#562 - Update docs for overriding policy on parameters

Pull Request - State: closed - Opened by lan496 almost 3 years ago - 14 comments

#560 - Precedence of parameters to be used in workchain

Issue - State: closed - Opened by espenfl almost 3 years ago - 15 comments

#559 - Fix to read `converge.pwcutoff` input in `ConvergeWorkChain`

Pull Request - State: closed - Opened by lan496 almost 3 years ago - 7 comments

#556 - converge.pwcutoff in ConvergeWorkChain does not work

Issue - State: closed - Opened by lan496 almost 3 years ago - 2 comments

#555 - Made custom_outputs work (issue #552)

Pull Request - State: closed - Opened by atztogo almost 3 years ago - 9 comments

#554 - Upload of tar file of POTCARs fails

Issue - State: closed - Opened by espenfl almost 3 years ago - 1 comment

#552 - "add_custom_node" doesn't work?

Issue - State: closed - Opened by atztogo almost 3 years ago - 12 comments

#544 - Make sure we reverse pinning of parsevasp before releasing

Issue - State: closed - Opened by espenfl almost 3 years ago - 1 comment

#531 - Merge test fixtures to check content of parsers

Issue - State: closed - Opened by espenfl about 3 years ago - 1 comment

#528 - Replaced bulk of file paths with handlers and updated parsers

Pull Request - State: closed - Opened by espenfl about 3 years ago - 13 comments

#527 - Remove file_path and use a file object instead

Issue - State: closed - Opened by espenfl about 3 years ago - 5 comments

#521 - Fix codecov blocking of merges

Issue - State: closed - Opened by espenfl about 3 years ago - 1 comment

#516 - Code example for alternative ways of passing setting of a relaxation workchain

Pull Request - State: closed - Opened by zhubonan over 3 years ago - 10 comments

#515 - Merge v2.1.1 develop

Pull Request - State: closed - Opened by espenfl over 3 years ago - 1 comment

#514 - Release/v2.1.1

Pull Request - State: closed - Opened by espenfl over 3 years ago - 1 comment

#510 - Avoid converting `dynamics` to a Dict

Pull Request - State: closed - Opened by zhubonan over 3 years ago - 6 comments

#507 - Adding support for NEB calculations

Pull Request - State: closed - Opened by zhubonan over 3 years ago - 4 comments

#495 - Convert to file handlers

Issue - State: closed - Opened by espenfl over 3 years ago - 2 comments

#488 - Problem parsing calculations when using aiida-core devlopment branch

Issue - State: closed - Opened by JPchico over 3 years ago - 19 comments
Labels: aiida-core 2.x

#487 - [WIP] Allow alternative file name of vasp_output

Pull Request - State: closed - Opened by atztogo over 3 years ago - 20 comments

#484 - Running aiida-vasp pytest fixtures in gitlab.

Issue - State: closed - Opened by JPchico over 3 years ago - 14 comments

#479 - Fix exit codes when there are no files

Issue - State: closed - Opened by espenfl over 3 years ago

#475 - Documentation for convergence workchain missing

Issue - State: closed - Opened by JPchico over 3 years ago - 1 comment

#469 - Fix deprecation warnings and prepare for aiida-core v2.0

Issue - State: closed - Opened by zhubonan over 3 years ago - 6 comments
Labels: aiida-core 2.x

#452 - Merge v2.1.0 develop

Pull Request - State: closed - Opened by espenfl over 3 years ago - 1 comment

#447 - Fixed error in the check of the ionic and electronic convegence status

Pull Request - State: closed - Opened by espenfl almost 4 years ago - 1 comment

#424 - Update of parameter massager

Pull Request - State: closed - Opened by espenfl almost 4 years ago - 29 comments

#423 - Updated dependencies

Pull Request - State: closed - Opened by espenfl almost 4 years ago - 6 comments

#410 - Initial implementation of quantity parameter dependency check

Pull Request - State: closed - Opened by espenfl about 4 years ago

#407 - Detect cases where parser quantities are not calculated/retrieved

Issue - State: open - Opened by zhubonan about 4 years ago - 14 comments

#406 - Can XyData be appropriate for VaspCalculation outputs.dos?

Issue - State: closed - Opened by atztogo about 4 years ago - 9 comments