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Implement training of potential energy surfaces #278

Merged
merged 50 commits into from
Apr 30, 2021
Merged

Implement training of potential energy surfaces #278

merged 50 commits into from
Apr 30, 2021

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ktschuett
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  • Add MD17 datamodule
  • Implement PESModel
  • Remove torch_scatter because of bug in second derivatives (switch to index_add)
  • Config for AIMLogger
  • Support for training at 16, 32, 64 bit precision
  • Move atomref + stats shift to transforms

Kristof Schütt and others added 30 commits March 29, 2021 15:52
New collate
60f2c15
Test collate function
35fe5a3
Update docstrings
1c101fc
Add units to dataset
d7c6014
Add batched stats
b9566c7
Add AtomsDataTest
c237f58
Move BaseAtomsDataModule
0b3eb24
@mgastegger
Mg/torch env (#274)
dc0aca8 
* Added torch based NeighborList

* Added predefined environments for NBL testing

* Added automated tests for neighbor lists

* Updated black formatting
Instantiate datamodule
5c8a522
Merge branch 'dev' into kts/trainscript
26bf12f
Change Structure to module-level constants for TorchScript
cd2f2f9
AMore general subsetting
1cb069d
Added unit conversions, config stuff, validation steps etc
d542891
Runnable qm9 script
2b466c9
Add Aim Logger
3c69b1a
Refactor atomistic model
4f66731
Some error messages
a7f0eb0
Fix tests
9411a44
Fix imports
1ed35fc
Add MD17
a99dd0a
Fix imports for Travis
23719cd
Fix travis
73dffba
Merge branch 'kts/trainscript' into kts/mdmodel
845fded
Add doctstring
918a3a6
Remove old constants (for now)
92829b4
Merge branch 'kts/trainscript' into kts/mdmodel
c31b309
Add MD17 data
6023f70
Added critical ASCII feature
25a9401
Merge branch 'kts/trainscript' into kts/mdmodel
c35b17a
Fix config
9ec8b77
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codecov bot commented Apr 30, 2021 •
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@@          Coverage Diff           @@
##             dev     #278   +/-   ##
======================================
  Coverage       ?   54.96%           
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  Files          ?       29           
  Lines          ?     1290           
  Branches       ?        0           
======================================
  Hits           ?      709           
  Misses         ?      581           
  Partials       ?        0

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@mgastegger mgastegger merged commit 70b7735 into dev Apr 30, 2021
@mgastegger mgastegger deleted the kts/mdmodel branch April 30, 2021 09:36
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@mgastegger mgastegger mgastegger approved these changes

@stefaanhessmann stefaanhessmann Awaiting requested review from stefaanhessmann

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2 participants
@ktschuett @mgastegger