v1.0.0: DPNEGF with Formalized Functions and Established CI/CD

What's Changed

• Docs: Update author list in DPNEGF citation by @kirk0830 in #2
• Fix repository URL in README by @AsymmetryChou in #3
• Fix: load self-energy when SCF is true with Dirichlet leads by @AsymmetryChou in #5
• Fix: close and clean the global instance plt in split_btd by @kirk0830 in #6
• Feature&Refactor: support SCF restarts from given density matrices and several minor fixes by @kirk0830 in #11
• Add support for specifying number of CPU cores by @AsymmetryChou in #12
• Update installation instructions with uv by @AsymmetryChou in #14
• Update installation instructions for DPNEGF repository directory requirements by @AsymmetryChou in #15
• Update lead parallel calculation by @AsymmetryChou in #16
• Update GitHub Actions workflow with container image path fix and manual trigger by @AsymmetryChou in #17
• Update Github Action workflow and Dockerfile by @AsymmetryChou in #18
• Update Dockerfile for DeePTB installation method by @AsymmetryChou in #19
• Optimize DeePTB installation in Dockerfile and add CPU source protection by @AsymmetryChou in #20
• Add environment checks for Torch and Scatter installation in ut.sh by @AsymmetryChou in #22
• Lock torch version to 2.1.1 in Dockerfile by @AsymmetryChou in #23

New Contributors

• @kirk0830 made their first contribution in #2
• @AsymmetryChou made their first contribution in #3

Full Changelog: https://github.com/deepmodeling/dpnegf/commits/v1.0.0