fix(dpdata): read newer CP2K output with dpdata's cp2k/output parser

[ChiahsinChu]

Problem

ai2-kit tool dpdata read <out> --fmt cp2k/output fails on CP2K 2025.2 ENERGY_FORCE output:

TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'
  File ".../cp2kdata/dpdata_plugin.py", line 64, in from_labeled_system

The format name is taken over by another package. cp2kdata's dpdata plugin (0.7.3, the latest release) registers its own parser under cp2k/output (and cp2k/aimd_output), which overrides dpdata's built-in parser whenever cp2kdata is installed. cp2kdata cannot read the newer output layout (ENERGY| ... energy [hartree], FORCES| block), so it returns None for the energy.

dpdata's built-in parser handles this layout from dpdata 1.1.0 (deepmodeling/dpdata#978). ai2-kit, however, pins dpdata = "0.2.18", which also fails on it (cannot find forces).

Change

• ai2_kit/tool/dpdata.py: register_data_types() now re-registers dpdata's CP2KOutputFormat under cp2k/output. Every cp2k/output call site goes through this function, either through ai2_kit.tool.dpdata or through domain/deepmd.py. cp2k/aimd_output is left with cp2kdata.
• pyproject.toml: require dpdata >= 1.1.0 on Python >= 3.10. Python 3.9 stays on 0.2.18, because dpdata 1.1.0 requires Python >= 3.10.
• poetry.lock: regenerated with poetry lock --no-update (Poetry 1.8.3). This also picks up oh-my-batch 0.7.6, which pyproject.toml already requires (>=0.7.0) but the old lock still had at 0.6.1. The per-package ustc source entries are gone because packages now resolve from the primary PyPI source.

Is anything lost by not using cp2kdata for cp2k/output?

I compared both parsers on dpdata's CP2K test outputs (CP2K 6.1, 7.1 and a synthetic 2025.1) and on a CP2K 2022.1 output. On every file cp2kdata can read, energies, forces, coordinates, cells, virials and atom names are identical. Two differences remain:

• cp2kdata reads the newer STRESS| Analytical stress tensor [GPa] block, while dpdata ≤ 1.1.0 only reads the legacy block. feat(cp2k): parse STRESS| stress tensor block in cp2k/output deepmodeling/dpdata#1062 adds this, including [bar], CP2K's default unit.
• cp2kdata's true_symbols=True option is silently ignored. ai2-kit doesn't pass it.

Testing

In a Python 3.11 env with dpdata 1.1.0 and cp2kdata 0.7.3 installed:

• ai2-kit tool dpdata read cp2k.2025.2.out --fmt cp2k/output - write out now works: 906 atoms, E = −262255.859 eV. It matches an independent ASE-based parser to 2.5e-8 eV/Å in forces. A CP2K 2022.1 output parses as before.
• tests/test_data.py and tests/test_dplr.py: test_dpdata_to_ase now passes (it failed before under cp2kdata). The two TestDPFFDPData failures come from deepmd not being installed and happen on main too.
• poetry check --lock: OK.

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