exalearn / fast-finetuned-forcefields / 5589359843

Builds Branch Commit Type Ran Committer Via Coverage
5589359843 main MP2 Finetuning Runs for Perlmutter (#37) * 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... push web-flow github pending completion   set done
5589357385 mp2_finetune Merge branch 'main' into mp2_finetune push web-flow github pending completion   set done
5588698569 mofs Relax lattice constants too push WardLT github pending completion   set done
5587632472 mp2_finetune Regular scaling works fine push WardLT github pending completion   set done
5587149976 mofs Put in the READMEs push WardLT github pending completion   set done
5580811072 mp2_finetune Fix node count logic, argparse choices push WardLT github pending completion   set done
5580804943 mp2_finetune Fix Parsl configuration 1. Ensure srun gives Parsl workers access to GPUs 2. Properly active environment (source not conda) push WardLT github pending completion   set done
5578239567 mp2_finetune Add multi-node support to run.py push WardLT github pending completion   set done
5490394309 main 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 model... push web-flow github pending completion   set done
5469401447 mp2_finetune Reset the command after execution push WardLT github pending completion   set done
5469222093 mp2_finetune Add environment for Peralmutter GPU push WardLT github pending completion   set done
5465636694 mp2_finetune Finish the MP2//AVTZ initial set push WardLT github pending completion   set done
5458145637 mp2_finetune Merge branch 'mp2_finetune' of github.com:exalearn/fast-finedtuned-forcefields into mp2_finetune push WardLT github pending completion   set done
5431671753 mp2_finetune Fix a few backwards conditional statements push WardLT github pending completion   set done
5414656315 mp2_finetune Remove vestiges of older Colmena 1. Colmena records proxy stats for us 2. It also measures the runtimes push WardLT github pending completion   set done