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Compute properties (energy/forces) on series of geometries #157

Merged
merged 35 commits into from
Nov 21, 2024
Merged

Compute properties (energy/forces) on series of geometries #157

merged 35 commits into from
Nov 21, 2024

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yakutovicha
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cpignedoli and others added 30 commits January 31, 2024 13:40
@cpignedoli
created protocol file
4545469
@cpignedoli
draft workchain
157f0ad
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@yakutovicha
Drafting the outline of the reftraj_md workchain.
30bdb09
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@cpignedoli
Merge branch 'master' into feature/reftraj
cfe41d6
@cpignedoli
few more steps
ee3e6e1
@cpignedoli
added trajectory case to get_kinds
86e1770
@cpignedoli
getting closer
5e81906
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update of inputs for different batches
c250315
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Merge branch 'feature/reftraj' of https://github.com/nanotech-empa/ai…
ad430da 
…ida-nanotech-empa into feature/reftraj
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bugs
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Merge branch 'feature/reftraj' of https://github.com/nanotech-empa/ai…
7ff74c0 
…ida-nanotech-empa into feature/reftraj
@cpignedoli
creating example for reftraj workchain
849b546
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cleaning
bbaa731
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Merge branch 'feature/trajkinds' into feature/reftraj
3cb2aab
@cpignedoli
example working, need to code now the restarting from previous workchain
a64aae1
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added checks for finished_ok
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added mmerging of trajectories
ab08517
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some merge mess
bfae9be
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working, tbd: loop on keys of available arrays
1701a2d
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cleaning
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conflicts
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@cpignedoli cpignedoli marked this pull request as ready for review September 10, 2024 14:03
cpignedoli
cpignedoli approved these changes Sep 10, 2024
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Tested from my side

@cpignedoli cpignedoli merged commit f0d0212 into master Nov 21, 2024
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@cpignedoli cpignedoli deleted the feature/reftraj branch November 21, 2024 13:54
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@cpignedoli cpignedoli cpignedoli approved these changes

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@yakutovicha @cpignedoli