5222812047
90%

Ran 09 Jun 2023 02:21PM UTC

Jobs 1

Files 22

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Build # 5222812047

Build Type

push

github

Committed by

web-flow

Commit Message

Explore finetuning from TTM to DFT (#32)

* Add notebook for finetuning better TTM model

* Allow both DFT and TTM for sampling

* Allow offloading DFT to HPC via Globus Compute

* Add support for MD as sampling method

* Store the momenta as well

* Run the first and last frames of MD, decrease timestep

* Add pretraining comparise

* Merge with master

* Remove notebooks that escaped merge

* Update how we finetune models

* Allow for finetuning from different TTM runs

* Update screening notebooks

Run Details

912 of 1023 relevant lines covered (89.15%)

0.89 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	5222812047.1	09 Jun 2023 02:21PM UTC	0	89.15

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