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Recent Releases of SPARC-X-API

SPARC-X-API - v1.1.0 Archive version for JOSS manuscript "SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations"

What's Changed

  • Add support for GGA+U method in SPARC by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/114
  • Update api update workflow and paper by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/115

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.8...v1.1.0

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A 7 months ago

SPARC-X-API - JOSS manuscript accepted version

What's Changed

  • New API version PR and JOSS preview by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/112
  • Proofreading typo fix by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/113

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.7...v1.0.8

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A 7 months ago

SPARC-X-API - v1.0.7

This is the version to be released for Journal of Open Source Software

What's Changed

  • [PR Bot] New JSON API version 2024.12.04 by @github-actions in https://github.com/SPARC-X/SPARC-X-API/pull/86
  • [PR Bot] New JSON API version 2024.12.10 by @github-actions in https://github.com/SPARC-X/SPARC-X-API/pull/87
  • [PR Bot] New JSON API version 2024.12.11 by @github-actions in https://github.com/SPARC-X/SPARC-X-API/pull/88
  • Allow suppressing warning in docparser by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/104
  • Fix typos in readme and doc by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/105
  • Minimal pyproject.toml to suppress deprecation errors by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/106
  • Enhance examples by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/107
  • Fix parsing bugs in MD / Geopt by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/108
  • Fix links and output display in examples by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/109
  • Slimming down the statement of need part by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/110
  • Fixing bug in reading atomic magnetic moments as list instead of array by @ltimmerman3 in https://github.com/SPARC-X/SPARC-X-API/pull/111

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.6...v1.0.7

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A 7 months ago

SPARC-X-API - v1.0.6

What's Changed

  • update manuscript and 1 figure by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/56
  • Joss paper by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/57
  • Add links to pypi package in doc and readme by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/71
  • Merge JOSS paper to master branch by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/72
  • add auto apidoc to documentation html by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/73
  • Velocity Patch by @ltimmerman3 in https://github.com/SPARC-X/SPARC-X-API/pull/74
  • Add examples page to documentation by @ltimmerman3 in https://github.com/SPARC-X/SPARC-X-API/pull/75
  • Add coverage report / workflow to documentation by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/76
  • implement changes from Phanish by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/78
  • Enhance document on simple ase examples by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/77
  • fix docparser and api workflows by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/79
  • [PR Bot] New JSON API version 2024.11.23 by @github-actions in https://github.com/SPARC-X/SPARC-X-API/pull/80
  • Add documentation for SPARC C/C++ maintainance by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/81
  • use pr body text to mark PR region by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/82
  • [PR Bot] New JSON API version 2024.11.28 by @github-actions in https://github.com/SPARC-X/SPARC-X-API/pull/83
  • Add configuration file by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/84
  • bump release to 1.0.6 in setup.py by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/85

New Contributors

  • @github-actions made their first contribution in https://github.com/SPARC-X/SPARC-X-API/pull/80

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.5...v1.0.6

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A about 1 year ago

SPARC-X-API - v1.0.5

What's Changed

  • Add notes for kill-on-bad-exit in doc by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/49
  • Adding examples for runmodeb for simulations of type singlepoint, r… by @ltimmerman3 in https://github.com/SPARC-X/SPARC-X-API/pull/53
  • Updated tolerance for position comparison and eps parameter in wrap. … by @ltimmerman3 in https://github.com/SPARC-X/SPARC-X-API/pull/58
  • Update CI workflow by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/60
  • Adding magmom and magmoms to implemented properties. Can be read from… by @ltimmerman3 in https://github.com/SPARC-X/SPARC-X-API/pull/61
  • redesigning quicktest module and fix import message by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/64
  • Initialize gh pages doc configuration by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/65
  • split old readme into rtd docs by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/66
  • enhance doc by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/68
  • Update README and doc with badge to the documentation site by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/69
  • Add workflow to publish pypi by @alchem0x2A in https://github.com/SPARC-X/SPARC-X-API/pull/70

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.4...v1.0.5

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A about 1 year ago

SPARC-X-API - v1.0.4

What's Changed

  • Compatibility with ase 3.23 https://github.com/SPARC-X/SPARC-X-API/pull/47

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.3...v1.0.4

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A over 1 year ago

SPARC-X-API - v1.0.3

What's Changed

  • Additional bug fix and support of socket communications https://github.com/SPARC-X/SPARC-X-API/pull/40
  • Update doc and schemes for socket mode in https://github.com/SPARC-X/SPARC-X-API/pull/44

Full Changelog: https://github.com/SPARC-X/SPARC-X-API/compare/v1.0.2...v1.0.3

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A over 1 year ago

SPARC-X-API - Version 1.0.2

  • Fix bug of low-dimensional stress in geopt #36
  • User-defined JSON schema for file io and calculator #38
  • Workflow for fetching new SPARC version #37
  • Allow detection of SPARC binary version during runtime #39

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A almost 2 years ago

SPARC-X-API - Version 1.0.1

Minor bug fix. Add lazy import at root level for running submodules without ase dependency. #35

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A about 2 years ago

SPARC-X-API - Version v1.0.0

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A over 2 years ago

SPARC-X-API - Version 0.1.0

This is an archived version for v0.1.0 (main developer Ben Comer)

Scientific Software - Peer-reviewed - Python
Published by alchem0x2A over 2 years ago