Ecosyste.ms: Issues

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GitHub / aiidateam/aiida-common-workflows issues and pull requests

#341 - Add DFTK backend

Pull Request - State: open - Opened by Technici4n 3 months ago

#341 - Add DFTK backend

Pull Request - State: open - Opened by Technici4n 3 months ago

#340 - Fix: Update FLEUR energy extraction

Pull Request - State: open - Opened by t-reents 3 months ago - 2 comments

#340 - Fix: Update FLEUR energy extraction

Pull Request - State: open - Opened by t-reents 3 months ago - 2 comments

#339 - Fix: Set common inputs to `non_db`

Pull Request - State: closed - Opened by t-reents 3 months ago

#338 - Devops: Exclude CP2K protocol YAML from format hook

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

#338 - Devops: Exclude CP2K protocol YAML from format hook

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

#337 - Devops: Fix the ReadTheDocs build

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

#336 - Recently added YAML formatter leads to crash with cp2k

Issue - State: closed - Opened by bosonie 12 months ago

#335 - Use `ProcessBuilder._merge` instead of `ProcessBuilder._update`

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

#334 - Tests: Add test to guarantee CLI is reachable

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

#333 - Dependencies: Make installing plugin packages optional

Pull Request - State: closed - Opened by sphuber 12 months ago - 7 comments

#332 - Allow user to choose which code plugin package to install

Issue - State: closed - Opened by sphuber 12 months ago - 1 comment
Labels: type/improve, topic/install

#331 - Devops: Add a YAML and TOML formatter

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

#330 - Devops: Update the pre-commit hooks

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

#329 - Devops: Move the source directory into `src/`

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

#328 - Dependencies: Update requirements pre-commit

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

#327 - Dependencies: Add support for Python 3.10, 3.11 and 3.12

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

#326 - Dependencies: Switch to using `ruff` for linting and formatting

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

#325 - Dependencies: Restrict dependency version requirements

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

#324 - Dependencies: Drop support for Python 3.8

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

#323 - Fix typos of aiida.plugins

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

#322 - Mention Nat Rev Phys paper in README

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

#321 - Change the name of the verification protocol in same parts of the code.

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

#320 - PBE, not pbe in verification protocol.

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

#319 - Update CI workflow and add CD workflow

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

#318 - Ping version of aiida-pseudo to 0.6.5

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

#317 - Verifiction protocol sirius cli

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

#316 - 🔧 Pin `abipy` version

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

#315 - Add verification-PBE-v1 as accepted protocol in CLI

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

#314 - Wien2k implementation

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

#313 - Wien2k implementation

Pull Request - State: closed - Opened by rubel75 over 1 year ago - 3 comments

#312 - SIRIUS-CP2K protocol and workchain

Pull Request - State: closed - Opened by hmhoseini over 1 year ago - 26 comments

#311 - CLI does not allow selection of some protocols

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

#310 - Update bigdft code

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

#309 - Abinit validation protocol

Pull Request - State: closed - Opened by azadoks over 1 year ago - 7 comments

#308 - Finalize the siesta protocol for verification study

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

#306 - `Workflows`: harmonic phonons via finite differences

Pull Request - State: open - Opened by bastonero over 1 year ago - 3 comments

#305 - Make a release compatible with `verification-PBE-v1` study

Issue - State: closed - Opened by mbercx over 1 year ago - 10 comments

#304 - Dependencies: Use optional dependencies for the plugin packages?

Issue - State: closed - Opened by mbercx almost 2 years ago - 2 comments
Labels: question

#303 - Update VASP part to comply with ACWF study

Pull Request - State: closed - Opened by espenfl almost 2 years ago - 14 comments

#302 - Include PseudoDojo protocols for CASTEP

Pull Request - State: open - Opened by zhubonan almost 2 years ago

#301 - GPAW ACWF

Pull Request - State: closed - Opened by sudarshanv01 almost 2 years ago - 5 comments

#300 - Make a release compatible with `aiida-core~=2.0`

Issue - State: closed - Opened by sphuber about 2 years ago - 9 comments

#299 - Dependencies: Update requirement `aiida-core~=2.1`

Pull Request - State: closed - Opened by sphuber about 2 years ago - 4 comments

#298 - CLI: Call `sys.exit` for launch command if process fails

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

#297 - CLI: Add entry point for CLI as `acwf`

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

#296 - DevOps: adopt PEP 621 and move build spec to `pyproject.toml`

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

#295 - Dependencies: Add support for Python 3.10

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

#294 - DevOps: Fix pre-commit by upgrading `isort==5.12.0`

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

#293 - CLI: Fix the units of the dissociation curve plot

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

#292 - README: Add team members

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

#291 - cli lacks way to select `metadata.options` inputs

Issue - State: open - Opened by ltalirz over 2 years ago

#290 - documentation should mention how to install the software

Issue - State: closed - Opened by ltalirz over 2 years ago - 3 comments
Labels: type/docs, topic/install

#288 - WIP: Protocol modifications for VASP to comply with requirements of ACWF study

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

#287 - Abinit ACWF updates

Pull Request - State: closed - Opened by azadoks almost 3 years ago - 5 comments

#286 - cp2k: pull original structure for ref_cell generation

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

#285 - Unable to install with Python 3.10 due to pymatgen

Issue - State: closed - Opened by dev-zero almost 3 years ago - 2 comments
Labels: type/bug, topic/install

#284 - cp2k: add cell_ref generation based on protocol and ref workchain

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

#283 - QE: Add `verification-pbe-v1` protocol

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

#282 - `quantum_espresso`: Fix stress units

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

#280 - Add licence file

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

#279 - Allow for library specific FFT lengths

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

#278 - Add protocol for TZV2P-GTH-PBE

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

#277 - Drop tight EPS_PGF_ORB

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

#276 - Fix BigDFT new logo in image

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

#275 - Sync EPS_SCF in OUTER_SCF

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

#274 - CP2K protocol revisions

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

#273 - CP2K protocol revision

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

#272 - Missing license

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

#271 - rename command-line executable to `acwf`?

Issue - State: closed - Opened by giovannipizzi almost 3 years ago - 1 comment
Labels: question

#270 - Adding some references to ACWF as an acronym

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

#269 - CASTEP protocol revision

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

#268 - Entry points should be assigned to "extractors" functions

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

#267 - Update siesta impl

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

#266 - Wrong units of stress for SIESTA

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

#265 - Adjustments to the protocols/generator for `Fleur` code

Pull Request - State: closed - Opened by janssenhenning about 3 years ago - 6 comments

#264 - Name of the protocol for the verification study

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

#263 - Cp2k: protocols revision

Pull Request - State: closed - Opened by yakutovicha about 3 years ago - 1 comment

#262 - Wrong units of stress (for QE)

Issue - State: closed - Opened by giovannipizzi about 3 years ago

#261 - Feature/relax code agn wc

Pull Request - State: open - Opened by bosonie about 3 years ago - 1 comment

#260 - Feature/relax wc

Pull Request - State: closed - Opened by bosonie about 3 years ago

#259 - Implement CommonBandsWorkChain for FLEUR

Pull Request - State: open - Opened by janssenhenning about 3 years ago - 1 comment

#258 - Implement CommonBandsWorkChain for CASTEP

Pull Request - State: open - Opened by zhubonan about 3 years ago

#257 - Implement common bands work chain for Quantum ESPRESSO

Pull Request - State: open - Opened by mbercx about 3 years ago - 3 comments

#256 - Common Force Sets workflow

Pull Request - State: closed - Opened by bastonero about 3 years ago - 5 comments

#255 - Add the `fermi_energy` as output of the `CommonBandsWorkChain`

Pull Request - State: closed - Opened by bosonie about 3 years ago

#254 - Feature/relax and bands wc

Pull Request - State: open - Opened by bosonie about 3 years ago - 8 comments

#253 - Three bugs sorted

Pull Request - State: closed - Opened by bosonie about 3 years ago

#252 - Introduce implementation of common interface for bands calculations

Pull Request - State: closed - Opened by bosonie about 3 years ago - 2 comments

#251 - Add new `UNKNOWN` type to `ElectronicType`

Pull Request - State: closed - Opened by sphuber about 3 years ago

#250 - Add new `UNKNOWN` type to `ElectronicType`

Issue - State: closed - Opened by sphuber about 3 years ago

#249 - Update pre-commit

Pull Request - State: closed - Opened by sphuber about 3 years ago

#248 - `InputGenerator`: ensure the `_spec` attribute is subclass specific

Pull Request - State: closed - Opened by sphuber about 3 years ago

#246 - Introduce the serialization of inputs of `get_builder`

Pull Request - State: closed - Opened by bosonie about 3 years ago

#245 - `EquationOfStateWorkChain`: fix `reference_workchain` use

Pull Request - State: closed - Opened by mbercx over 3 years ago