Ecosyste.ms: Issues

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

GitHub / zincware/MDSuite issues and pull requests

#605 - mannually increase maxfev

Issue - State: open - Opened by hguo28 10 months ago - 1 comment

#604 - update_user_args in NernstEinsteinIonicConductivity

Issue - State: open - Opened by okunoyukihiro2 about 1 year ago - 8 comments

#603 - On the error for RadialDistributionFunciton

Issue - State: closed - Opened by okunoyukihiro2 about 1 year ago - 6 comments

#601 - PyPi Release

Issue - State: open - Opened by PythonFZ over 1 year ago

#600 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: open - Opened by pre-commit-ci[bot] over 1 year ago

#599 - Bump docutils from 0.19 to 0.20.1

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

#598 - [WIP] use ZnH5MD

Pull Request - State: open - Opened by PythonFZ over 1 year ago

#597 - use pre-commit.ci

Pull Request - State: closed - Opened by PythonFZ over 1 year ago - 2 comments

#596 - Bump sphinx from 5.3.0 to 7.0.1

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

#595 - Bump docutils from 0.19 to 0.20

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

#594 - Bump sphinx from 5.3.0 to 7.0.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#593 - Remote SQL (Analysis database)

Issue - State: open - Opened by SamTov almost 2 years ago

#592 - Bump sphinx from 5.3.0 to 6.2.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#591 - Bump sphinx from 5.3.0 to 6.2.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#590 - Update the headers of the files.

Issue - State: open - Opened by PythonFZ almost 2 years ago

#589 - add DOI badge

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

#588 - update readme with disclaimer

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

#587 - Allow for new groups to be added after DS creation.

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

#586 - remove plot rescaling to fix bug

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

#585 - Plots are not displayed properly in jupyter

Issue - State: closed - Opened by PythonFZ about 2 years ago - 3 comments
Labels: bug, discussion, p0-urgent

#584 - Add `zincware` badge

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

#583 - Python fz add dataset keys

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

#582 - Update .pre-commit-config.yaml

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

#581 - Move system transformations to new folder

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

#580 - [merge before other PRs] ruff updates

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

#579 - remove numpy float and int values

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

#578 - update ruff excluded

Issue - State: open - Opened by PythonFZ about 2 years ago - 3 comments

#577 - Update pytest.yml

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

#576 - Bump sphinx from 5.3.0 to 6.1.3

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#575 - Bump sphinx from 5.3.0 to 6.1.2

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#574 - Bump sphinx from 5.3.0 to 6.1.1

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#573 - Bump sphinx from 5.3.0 to 6.1.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#572 - Bump sphinx from 5.3.0 to 6.0.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 3 comments
Labels: dependencies

#571 - [WIP] Sam tov new tests

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

#570 - Adding new data in different group impossible after first run

Issue - State: closed - Opened by SamTov about 2 years ago

#569 - Change compression algorithm

Pull Request - State: closed - Opened by SamTov about 2 years ago - 7 comments

#568 - System wide observables and data loading

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

#567 - replace flake8 with ruff

Pull Request - State: closed - Opened by PythonFZ about 2 years ago - 7 comments
Labels: discussion, code-readability

#566 - use poetry

Pull Request - State: open - Opened by PythonFZ about 2 years ago

#565 - Low memory tests

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

#564 - Sam tov fix memory scaling tests

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

#563 - Sam tov memory scaling function

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

#562 - Bump sphinx from 5.1.1 to 5.3.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#561 - Bump sphinx from 5.1.1 to 5.2.3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#560 - Bump sphinx from 5.1.1 to 5.2.2

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#559 - Bump sphinx from 5.1.1 to 5.2.1

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#558 - requirement resolving could cause issues

Issue - State: open - Opened by PythonFZ over 2 years ago - 1 comment

#557 - Use `conftest.py` to simplify tests

Issue - State: open - Opened by PythonFZ over 2 years ago - 1 comment
Labels: p3-low, code-readability

#556 - Advanced particle unwrapping

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

#555 - Update setup.py

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

#554 - add incomplete cff file

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

#553 - set pubchempy defaults to false

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

#552 - Move distinct coefficient to jax for large speedup

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

#551 - fix n_atoms update when adding new data

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

#550 - Bump docutils from 0.16.0 to 0.19

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#549 - Update Documentation

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

#548 - Sam tov docs updates

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

#547 - Bump sphinx from 5.1.0 to 5.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 4 comments
Labels: dependencies

#546 - Number of atoms not showing in lammpstraj read

Issue - State: closed - Opened by SamTov over 2 years ago
Labels: p2-medium

#545 - Fix test failure

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

#544 - Bump sphinx from 4.3.0 to 5.1.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies, rdy2merge

#543 - add `mds.units.<unit_system>`

Pull Request - State: closed - Opened by PythonFZ over 2 years ago - 6 comments

#542 - Write unittests for database scheme

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

#541 - map data_dict.keys() -> Computation.keys()

Pull Request - State: closed - Opened by PythonFZ over 2 years ago
Labels: rdy2merge

#540 - Remove Experiments not easily possible

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

#539 - rename `box_array` to `cell` or `box`

Issue - State: open - Opened by PythonFZ over 2 years ago - 1 comment
Labels: discussion

#538 - Restrict experiment names

Pull Request - State: closed - Opened by PythonFZ over 2 years ago
Labels: rdy2merge

#537 - prohibit experiment names starting with a number

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

#536 - Bump sphinx from 4.3.0 to 5.0.2

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#535 - create dependabot.yml

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

#534 - Add Colours dataclass

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

#533 - Add `mds.units.METAL`

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

#532 - Add correct use of Units dataclass

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

#531 - Add a set of MDSuite colours

Issue - State: closed - Opened by SamTov over 2 years ago

#530 - Look into Jax vmap and pmap for some calculators

Issue - State: closed - Opened by SamTov over 2 years ago

#529 - Use LJ published data for difficult tests

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

#528 - Use Poetry for development

Issue - State: open - Opened by PythonFZ over 2 years ago - 9 comments
Labels: discussion

#527 - Remove pubchempy dependency

Issue - State: closed - Opened by PythonFZ over 2 years ago
Labels: enhancement, discussion, performance

#526 - Create CONTRIBUTING.md

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

#525 - Fix GK data saving.

Pull Request - State: closed - Opened by SamTov over 2 years ago - 3 comments

#524 - Integration range parameter is not what get's stored in the SQL database

Issue - State: closed - Opened by SamTov over 2 years ago
Labels: calculator, p1-high

#523 - Documentation - Read numpy data

Issue - State: open - Opened by PythonFZ over 2 years ago - 1 comment
Labels: documentation

#522 - automatic `__version__` from package version

Pull Request - State: closed - Opened by PythonFZ over 2 years ago - 12 comments

#518 - [WIP] Fran graphs

Pull Request - State: open - Opened by Fratorhe almost 3 years ago - 1 comment
Labels: draft

#517 - [WIP] Move to new calculator API

Pull Request - State: open - Opened by SamTov almost 3 years ago - 7 comments

#507 - [WIP] Sam tov docs updates

Pull Request - State: closed - Opened by SamTov almost 3 years ago - 5 comments
Labels: rdy2merge

#505 - Update CI to use Python 3.10

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

#494 - how to adjust mdsuite logging?

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

#470 - Bypass generator minibatching in RDF/ADF calculator.

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

#468 - box_l from chemfiles

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

#466 - change to README.md

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

#463 - Improve distinct coefficient speed

Issue - State: closed - Opened by SamTov about 3 years ago
Labels: enhancement, calculator, p2-medium, performance

#462 - ``test_green_kubo_distinct_diffusion_coefficients.py`` is slow

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

#457 - Sam tov correlation coefficients

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

#446 - change load_matrix() return and signature

Pull Request - State: closed - Opened by christophlohrmann about 3 years ago - 6 comments
Labels: discussion

#427 - Documentation issues

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

#424 - Documentation: Coordinate Unwrapper code does not work

Issue - State: closed - Opened by tobiasmerkt about 3 years ago - 2 comments