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Cell constraints not applied for AtomMove.OptCellMethod 3 #358

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davidbowler opened this issue Jun 26, 2024 · 2 comments
Closed

Cell constraints not applied for AtomMove.OptCellMethod 3 #358

davidbowler opened this issue Jun 26, 2024 · 2 comments
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@davidbowler
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area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: minor time: days type: maintenance Refactoring, updating etc
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Release v1.4

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@davidbowler
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When using AtomMove.OptCellMethod 3 (which optimises cell vectors and ionic positions simultaneously) the cell constraints are not applied.
@davidbowler davidbowler added area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: minor time: days type: maintenance Refactoring, updating etc labels Jun 26, 2024
@davidbowler davidbowler added this to the Release v1.4 milestone Jun 26, 2024
@davidbowler davidbowler self-assigned this Jun 26, 2024
@davidbowler
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As a first step we should add a warning to the manual and the output: this isn't trivial to implement.

@davidbowler
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Fixed with #383

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area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code priority: minor time: days type: maintenance Refactoring, updating etc
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