Use semantikon annotation for units in a random number of functions #467
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WalkthroughThis update introduces unit-aware typing to several scientific functions by applying the Changes
Sequence Diagram(s)sequenceDiagram
participant User
participant Function
participant Semantikon
User->>Function: Call (with parameters)
Function->>Semantikon: Validate & convert units via @units decorator
Semantikon-->>Function: Return unit-checked parameters
Function-->>User: Execute calculation with unit-safe values
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## main #467 +/- ##
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+ Coverage 85.27% 85.34% +0.06%
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Actionable comments posted: 1
🧹 Nitpick comments (3)
atomistics/workflows/phonons/helper.py (1)
280-280: Update docstring to reflect unit annotation.The docstring currently describes displacement as "float, optional" but should be updated to mention the unit.
- displacement (float, optional): The displacement distance. Defaults to 0.01. + displacement (float, optional): The displacement distance in angstroms. Defaults to 0.01.atomistics/calculators/lammps/libcalculator.py (2)
338-338: Remove debug print statement.This debug print statement should be removed before merging as it appears to be leftover from development.
- print("Force", timestep)
390-390: Add unit annotation to timestep parameter.For consistency with other functions, the timestep parameter in this function should also use the unit annotation pattern.
- timestep: float = 0.001, + timestep: u(float, units="picosecond") = 0.001,
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.ci_support/environment.yml(1 hunks)atomistics/calculators/lammps/libcalculator.py(8 hunks)atomistics/workflows/phonons/helper.py(2 hunks)
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🧬 Code Graph Analysis (2)
atomistics/workflows/phonons/helper.py (1)
atomistics/workflows/quasiharmonic.py (1)
generate_structures_helper(367-431)
atomistics/calculators/lammps/libcalculator.py (1)
atomistics/shared/output.py (2)
OutputMolecularDynamics(42-51)keys(11-18)
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🔇 Additional comments (11)
.ci_support/environment.yml (1)
19-19: Adding semantikon dependency - looks good.This addition is necessary to support the unit-aware typing and conversion features introduced in the other files.
atomistics/workflows/phonons/helper.py (2)
8-9: Adding required semantikon imports - good.These imports provide the necessary functionality for unit-aware typing and conversion.
265-269: Appropriate use of the @Units decorator.The decorator is correctly placed before the function definition, which enables the unit conversion functionality for this function.
atomistics/calculators/lammps/libcalculator.py (8)
9-10: Adding required semantikon imports - good.These imports provide the necessary functionality for unit-aware typing and conversion.
45-51: Good unit specification for force tolerance.The
ftolparameter is appropriately annotated with eV/angstrom units, which is the correct unit for force in this context.
88-94: Good unit specification for force tolerance.The
ftolparameter is consistently annotated with the same units as in the previous function.
150-159: Good unit specifications for temperature, damping, and timestep parameters.The parameters are appropriately annotated with relevant units (kelvin for temperature, picosecond for damping time and timestep).
205-217: Good unit specifications for NPT parameters.All relevant parameters (temperature, pressure, damping) are appropriately annotated with their respective units.
266-276: Good unit specifications for NPH parameters.Temperature, pressure and damping parameters are appropriately annotated with their respective units.
322-331: Good unit specifications for Langevin dynamics parameters.Temperature, damping and timestep parameters are correctly annotated with appropriate units.
380-393: Good unit specifications for thermal expansion parameters.Temperature, pressure and damping parameters are correctly annotated with appropriate units.
| structure: Atoms, | ||
| primitive_matrix: Optional[np.ndarray] = None, | ||
| displacement: float = 0.01, | ||
| displacement: u(float, units="angstrom") = 0.01, |
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Good unit specification for displacement parameter.
The displacement parameter is appropriately annotated with angstrom units, which clearly communicates its physical meaning and enables automatic unit conversion.
There is a similar function in atomistics/workflows/quasiharmonic.py that also has a displacement parameter. Consider adding unit annotations there as well for consistency:
🏁 Script executed:
#!/bin/bash
# Check if there are other similar functions that might benefit from unit annotations
grep -rn "def generate_structures_helper" --include="*.py" .Length of output: 368
🏁 Script executed:
#!/bin/bash
# Display the signature of generate_structures_helper in each file to check for displacement unit annotations
sed -n '1,40p' atomistics/workflows/elastic/helper.py
sed -n '180,240p' atomistics/workflows/evcurve/helper.py
sed -n '357,407p' atomistics/workflows/quasiharmonic.pyLength of output: 5925
Add unit annotation for displacement in QuasiHarmonic helper
The phonons helper correctly uses
displacement: u(float, units="angstrom") = 0.01to convey units, but the QuasiHarmonic generate_structures_helper still has a plain float:
• File: atomistics/workflows/quasiharmonic.py
• Around line 367 in the def generate_structures_helper(...) signature
Update the parameter to match the phonons helper:
- displacement: float = 0.01,
+ displacement: u(float, units="angstrom") = 0.01,And add the corresponding import for u if it’s not already present:
from atomistics.shared.units import u
Following @jan-janssen's request, I opened this PR for the type annotations with units using semantikon. I guess the fastest is to take a look at the actual code changes
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