5138105656
90%

Ran 31 May 2023 10:13PM UTC

Jobs 1

Files 22

Run time 1s

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Build # 5138105656

Build Type

push

github

Committed by

web-flow

Commit Message

Initial work on dehydrogenation problem (#31)

* Move notebooks for hydronet into a subdirectory

* Be able to fix a maximum size

* Add function for setting reference energies

* Add example notebook for SchNet with PBCs

* Add ability to run simulation without a subprocess

Needed for running TTM outside of Parsl, also a good performance thing
to have

* Process data in chunks to lower memory usage

Was loading the whole ASE DB into memory, which meant
we had both the untransformed data (the DB) and the
processed data in memory at once. A problem for huge datasets

* Fix python_requires

* Go back to original directory

* Add notebooks about finetuning

* Add notebooks for comparing MD performance

Run Details

906 of 1017 relevant lines covered (89.09%)

0.89 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	5138105656.1	31 May 2023 10:13PM UTC	0	89.09

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