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 #114
• Update api update workflow and paper by @alchem0x2A in #115

Full Changelog: v1.0.8...v1.1.0

JOSS manuscript accepted version

What's Changed

• New API version PR and JOSS preview by @alchem0x2A in #112
• Proofreading typo fix by @alchem0x2A in #113

Full Changelog: v1.0.7...v1.0.8

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

Full Changelog: v1.0.6...v1.0.7

v1.0.6

What's Changed

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

New Contributors

• @github-actions made their first contribution in #80

Full Changelog: v1.0.5...v1.0.6

v1.0.5

What's Changed

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

Full Changelog: v1.0.4...v1.0.5

v1.0.4

What's Changed

• Compatibility with ase 3.23 #47

Full Changelog: v1.0.3...v1.0.4

v1.0.3

What's Changed

• Additional bug fix and support of socket communications #40
• Update doc and schemes for socket mode in #44

Full Changelog: v1.0.2...v1.0.3

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

Version 1.0.1

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

Version v1.0.0

Merge pull request #34 from alchem0x2A/master

Brand renaming