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Add support for fractional coordinates - #1505

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1504-add-scaled-pos
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1504-add-scaled-pos

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Description of work
Implement parsing of scaled positions in lammps.

Fixes
Fixes #1504

To test
New test attempting to force parsing of scaled positions

@oerc0122 oerc0122 added the bug Something isn't working label Jan 13, 2025
@oerc0122 oerc0122 self-assigned this Jan 13, 2025

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Kick tests

@MBartkowiakSTFC MBartkowiakSTFC left a comment

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Thank you for the changes. Let's see what the tests do.

@oerc0122
oerc0122 force-pushed the 1504-add-scaled-pos branch from 345c134 to 1644489 Compare January 14, 2025 14:22

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Kick tests

@alexhroom alexhroom left a comment

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kick tests x2 (these poor tests...)

@alexhroom

alexhroom commented Apr 11, 2025 •

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several tests failing due to a bug in _create_lammps_region:


    def _create_lammps_region(self, universe: Universe, region_ID: str) -> None:
        """
        Create a geometry of the simulation box in LAMMPS
    
        Parameters
        ----------
        universe : Universe
            The MDMC ``Universe`` used to create the region.
        region_ID : str
            The LAMMPS region ``ID``
        """
    
        xlo = ylo = zlo = 0.
>       xhi, yhi, zhi = universe.dimensions
E       AttributeError: 'NoneType' object has no attribute 'dimensions'

@alexhroom
alexhroom force-pushed the 1504-add-scaled-pos branch from 1644489 to a4f1ad8 Compare May 2, 2025 08:01
@franzlang franzlang added this to the Release milestone Jun 3, 2025

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error mentioned above still seems to be present, just marking as request changes for bookkeeping

@franzlang franzlang added LAMMPS Interface Relates to the interface to LAMMPS P5 IMMEDIATE: The highest priority for an issue, used for exceptional issues. labels Oct 2, 2025
@oerc0122
oerc0122 force-pushed the 1504-add-scaled-pos branch from a4f1ad8 to 3ee3cdc Compare May 12, 2026 15:57
@oerc0122
oerc0122 force-pushed the 1504-add-scaled-pos branch from 3ee3cdc to e82711a Compare May 12, 2026 15:58
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bug Something isn't working LAMMPS Interface Relates to the interface to LAMMPS P5 IMMEDIATE: The highest priority for an issue, used for exceptional issues.

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Fractional coordinates not scaled in LAMMPS engine

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