Quantum-Accelerators/quacc issues and pull requests

#638 - Bump maggma from 0.51.19 to 0.51.24

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#637 - Update executor docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#636 - Fix executor docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#635 - Clarify MongoDB Atlas docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#634 - Clarify executor docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#633 - Clarify executor docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#632 - Standardize kwarg naming

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#631 - Improve ease of inter-job file transfers

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#630 - Clean up documentation

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#629 - Optional file transfers between jobs should be improved

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: enhancement

#628 - Update titles in docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#627 - Add documentation on how to link quacc to atomate2

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#626 - Add file transfer docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#625 - Clarify Parsl docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#624 - Add code annotations

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#623 - Parsl dynamic workflow tutorial can be further clarified

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: documentation

#622 - Add code hints to workflow syntax docs

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: documentation

#621 - Refactor future handling in parsl/prefect dynamic flows

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#620 - Remove unused import

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#619 - Fix Parsl docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#618 - More efficient task output passing in dynamic flows

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#617 - Don't call blocking `.result()` in Prefect workflow

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: bug

#616 - Set up basic logging capabilities

Issue - State: open - Opened by arosen93 over 1 year ago
Labels: enhancement

#615 - Update executor docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#614 - Clarify settings docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#613 - Bump version

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#612 - Bump maggma from 0.51.18 to 0.51.19

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#611 - Bump pydantic from 1.10.2 to 2.0.3

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#610 - Bump pymatgen from 2023.6.28 to 2023.7.14

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#609 - Path handling refactor

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: housekeeping

#608 - Use absolute paths and add more unit tests

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: housekeeping

#607 - Support local multithreading

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement

#606 - Add automated chargemol analysis to VASP Schema

Issue - State: open - Opened by arosen93 over 1 year ago
Labels: enhancement

#605 - More pytest cleanup

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#604 - Clean up test suite

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#603 - Add additional small unit tests

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#602 - Fix doc typo

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#601 - Add integrated database support

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement

#600 - Update .codecov.yml

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#599 - Update .codecov.yml

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#598 - Fix codecov badge

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: documentation

#597 - Update codecov

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#596 - Store both static and relax results in slab workflows

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: enhancement

#595 - Clean up test suite

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#594 - Add docker-based CI testing for compiled codes

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: housekeeping, help-wanted

#593 - Support single-core multi-threading

Issue - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement

#592 - Fix typos in docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#591 - Store trajectory data in cclib schema

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#590 - Change `uhf` to `uks` in Psi4 calculator

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#589 - Calculator-agnostic, automatic setting of spin multiplicity and charge for molecules

Issue - State: open - Opened by arosen93 over 1 year ago
Labels: enhancement

#588 - Update docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#587 - Documentation cleanup

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: documentation

#586 - Extension of quacc: Adding Defect Generation and Processing Capabilities

Pull Request - State: open - Opened by rwexler over 1 year ago - 3 comments
Labels: enhancement

#585 - [ImgBot] Optimize images

Pull Request - State: closed - Opened by imgbot[bot] over 1 year ago

#584 - Update CHANGELOG.md

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#583 - Update imports in `mkdocs.yml`

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#582 - Add mpirun-based ORCA unit test

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping

#581 - Standardize workflow-independent kwarg naming in slab workflows

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#580 - Remove redundant `ct.electron` in kwarg

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#579 - Add support for Prefect

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#578 - Bump emmet-core from 0.58.2 to 0.60.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#577 - Add pytest-cov instructions to docs

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#576 - Better VASP config handling

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#568 - Transition to Pydantic 2

Pull Request - State: open - Opened by arosen93 over 1 year ago
Labels: dependencies

#564 - Make kwarg naming consistent for slab flows

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#561 - Update Parsl tutorial

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#555 - Adjust test suite so that each `pytest` function is run in a unique tmp directory

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping, help-wanted

#549 - Better task isolation and scratch cleanup (Sourcery refactored)

Pull Request - State: closed - Opened by sourcery-ai[bot] over 1 year ago

#535 - [WIP] Add support for Prefect

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#526 - Type hints could be improved

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: housekeeping, help-wanted

#511 - Add tutorial on how to transfer files between jobs

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: documentation

#498 - Include example of connecting Quacc to Atomate2

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: documentation

#432 - [WIP] Add M3GNet and CHGNet recipes

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment
Labels: enhancement

#418 - WIP_add_newtonnet

Pull Request - State: open - Opened by kumaranu over 1 year ago - 1 comment
Labels: enhancement

#403 - [WIP, Testing] Getting Anup's branch synced up for NewtonNet

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 3 comments

#393 - QuAcc Q-Chem (Part 1)

Pull Request - State: open - Opened by samblau over 1 year ago - 3 comments
Labels: enhancement

#352 - Bump PyPI version

Issue - State: open - Opened by arosen93 over 1 year ago
Labels: housekeeping

#240 - Add ML calculators (`matgl`, `chgnet`, `newtonnet`)

Issue - State: open - Opened by arosen93 over 1 year ago
Labels: enhancement

GitHub / Quantum-Accelerators/quacc issues and pull requests