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GROMACS engine support to a3fe #76

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e4c2572
Make gmx configuration and ensure successful run
Roy-Haolin-Du Nov 7, 2025
44602c9
Add GROMACS engine support and configuration system
Roy-Haolin-Du Dec 8, 2025
2c00347
Format code with ruff
Roy-Haolin-Du Dec 8, 2025
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26 changes: 13 additions & 13 deletions a3fe/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -13,26 +13,26 @@
import warnings as _warnings

from ._version import __version__
from .run import (
CalcSet,
Calculation,
LamWindow,
Leg,
Simulation,
Stage,
)

from .configuration import (
SlurmConfig,
_EngineConfig,
SomdConfig,
EngineType,
GromacsSystemPreparationConfig,
JobStatus,
LegType,
PreparationStage,
SlurmConfig,
SomdConfig,
SomdSystemPreparationConfig,
StageType,
_EngineConfig,
enums,
SomdSystemPreparationConfig,
)
from .run import (
CalcSet,
Calculation,
LamWindow,
Leg,
Simulation,
Stage,
)

# A3FE can open many files due to the use of multiprocessing and
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9 changes: 5 additions & 4 deletions a3fe/configuration/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,9 +1,10 @@
"""Pydantic configuration classes for the a3fe package."""

from .engine_config import GromacsConfig, SomdConfig, _EngineConfig
from .enums import EngineType, JobStatus, LegType, PreparationStage, StageType
from .slurm_config import SlurmConfig
from .system_prep_config import (
_BaseSystemPreparationConfig,
GromacsSystemPreparationConfig,
SomdSystemPreparationConfig,
_BaseSystemPreparationConfig,
)
from .slurm_config import SlurmConfig
from .engine_config import _EngineConfig, SomdConfig
from .enums import EngineType, JobStatus, LegType, PreparationStage, StageType
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