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Changing the order of atoms in velocity.dat #312

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tsuyoshi38 opened this issue Jan 29, 2024 · 0 comments · Fixed by #351
Open

Changing the order of atoms in velocity.dat #312

tsuyoshi38 opened this issue Jan 29, 2024 · 0 comments · Fixed by #351
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area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code needs: assignment A developer must be assigned priority: minor time: weeks type: enhancement Planned enhancement being suggested by developers

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@tsuyoshi38
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tsuyoshi38 commented Jan 29, 2024

It is sometimes useful if we can set the initial velocity of atoms manually to start MD simulations.
In principle, we can do it by reading these values from the file velocity.dat.
However, the order of atoms in this file are weird and different from that in coordinate file, because it follows the old-CONQUEST format (partition labeling).
We (Lionel and I) believe it should be changed and I would like to do it soon.

Note that md.checkpoints, which is used in restarting MD ,also has the same problem.
But, as many users may have already stored the data in this format, I wonder we should change it later.
(Probably before a major version up.)

@tsuyoshi38 tsuyoshi38 added area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code needs: assignment A developer must be assigned priority: minor time: weeks type: enhancement Planned enhancement being suggested by developers labels Jan 29, 2024
@tsuyoshi38 tsuyoshi38 self-assigned this Jan 29, 2024
@tsuyoshi38 tsuyoshi38 linked a pull request May 22, 2024 that will close this issue
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area: main-source Relating to the src/ directory (main Conquest source code) improves: functionality Adding functionality to code needs: assignment A developer must be assigned priority: minor time: weeks type: enhancement Planned enhancement being suggested by developers
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