v0.14.0

Highlights

• Support DPA4/DPA4C training and .pt2 deployment.
• Support cross-architecture model committees.
• Support reusing VASP relaxation CHGCAR for initialization MD.
• Add minimum-distance screening for FP structures.
• Improve workflow validation and error reporting.
• Drop Python 3.9; require Python >= 3.10.

What's Changed

• build(deps): bump codecov/codecov-action from 6 to 7 by @dependabot[bot] in #1884
• build(deps): bump actions/checkout from 6 to 7 by @dependabot[bot] in #1891
• Fix AttributeError in ABACUS Gamma post-processing (self.addfix -> self.add_fix) by @Sreekant13 in #1920
• Fix CITATION.cff top-level metadata by @kernelpanic888 in #1921
• fix: retrieve ABACUS autotest outputs by @njzjz-bot in #1944
• chore: migrate Ruff lint configuration by @njzjz-bot in #1946
• feat: support DPA4 and DPA4C model formats by @SchrodingersCattt in #1926
• fix: delegate legacy data collection by @njzjz-bot in #1947
• fix: parse ABACUS binary options safely by @njzjz-bot in #1949
• fix: validate simplify skill templates by @njzjz-bot in #1950
• fix: make CH4 Lebesgue example self-contained by @njzjz-bot in #1951
• fix: preserve surface POSCAR input paths by @njzjz-bot in #1952
• fix: handle filtered interstitial tasks by @njzjz-bot in #1953
• fix: avoid forwarding root-level VASP inputs by @njzjz-bot in #1955
• fix: deduplicate model deviation timesteps by @njzjz-bot in #1956
• docs: define CALYPSO model deviation arguments by @njzjz-bot in #1960
• docs: define PWmat first-principles arguments by @njzjz-bot in #1961
• fix: use remote-safe Gromacs model path by @njzjz-bot in #1962
• fix: honor job-local LAMMPS time settings by @njzjz-bot in #1938
• fix: parse Gromacs frames for bad-box checks by @njzjz-bot in #1937
• fix: require both property refine suffixes by @njzjz-bot in #1939
• fix: select the minimum interstitial distance by @njzjz-bot in #1940
• fix: use total atom counts for defect energies by @njzjz-bot in #1941
• fix: pass interaction to gamma reproduce by @njzjz-bot in #1942
• fix: preserve property rerun filtering by @njzjz-bot in #1943
• fix: store the iteration index consistently by @njzjz-bot in #1948
• fix: isolate CP2K input defaults by @njzjz-bot in #1935
• fix: truncate rewritten training JSON by @njzjz-bot in #1933
• fix: default init submissions to API 1.0 by @njzjz-bot in #1930
• fix: generate normal random disturbances by @njzjz-bot in #1929
• test: compare expected values in assertions by @njzjz-bot in #1927
• docs: use supported simplify CLI check by @njzjz-bot in #1928
• build(deps): bump actions/setup-python from 6 to 7 by @dependabot[bot] in #1924
• build: replace openbabel-wheel with openbabel by @njzjz-bot in #1882
• fix: generate relabel inputs with matching arguments by @njzjz-bot in #1932
• fix: preserve all VASP database frames by @njzjz-bot in #1934
• fix: reset LAMMPS minimization timesteps by @njzjz-bot in #1954
• feat: filter short-distance FP structures by @njzjz-bot in #1957
• fix: select SIESTA pseudopotentials per task by @njzjz-bot in #1958
• feat(skills): add dpgen-run skill for concurrent learning workflow by @SchrodingersCattt in #1885
• feat: reuse relaxation CHGCAR for init MD by @njzjz-bot in #1963
• fix: generate MEAM and EAM-alloy commands by @njzjz-bot in #1972
• fix: remove legacy model type map override by @SchrodingersCattt in #1970
• docs: define GROMACS model deviation arguments by @njzjz-bot in #1959
• chore: drop Python 3.9 support by @njzjz-bot in #1975
• style: enable B905 to prevent issues with zip by @njzjz-bot in #1976
• fix: enable strict dpgen run argument validation by @njzjz-bot in #1977
• refactor: consolidate dpdata FP post-processing by @njzjz-bot in #1974
• refactor: make cwd and subprocess handling safer by @njzjz-bot in #1979
• fix: make database collection failures explicit by @njzjz-bot in #1978
• feat: support cross-architecture model committees by @SchrodingersCattt in #1971

New Contributors

• @Sreekant13 made their first contribution in #1920
• @kernelpanic888 made their first contribution in #1921

Full Changelog: v0.13.3...v0.14.0