5490394309
90%

Ran 07 Jul 2023 08:55PM UTC

Jobs 1

Files 23

Run time 1s

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Build # 5490394309

Build Type

push

github

Committed by

web-flow

Commit Message

Prepare for fine-tuning on MP2 data (#36)

* Switch to using Perlmutter, small basis set pretasks

* Add notebooks to start fine-tuning on MP2

* Go back to dft guesses, update plots

* Add notebooks for comparing different pre-trained models

* Add ability to run MPI NWChem tasks

* Add NWChem to the build environment

* Fix the directory in which a calculation runs

Will enable restarts because the same inputs will be directed to the
same directory

* Update for Perlmutter

* Finish perlmutter port, add restarting, multiple jobs

* Update the comparison notebooks

* Allow sampling to be placed on GPU nodes

We cannot run single-node sampling jobs on the same executor
as multi-node NWChem runs

* Remove vestiges of older Colmena

1. Colmena records proxy stats for us
2. It also measures the runtimes

* Fix a few backwards conditional statements

* Change how we choose block sizes

* Finish the MP2//AVTZ initial set

* Removed outdated environment file

* Add environment for Peralmutter GPU

* Reset the command after execution

Run Details

982 of 1097 relevant lines covered (89.52%)

0.9 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	5490394309.1	07 Jul 2023 08:55PM UTC	23	89.52

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