exalearn / fast-finetuned-forcefields / 5414470537

Builds Branch Commit Type Ran Committer Via Coverage
5414470537 mp2_finetune Allow sampling to be placed on GPU nodes We cannot run single-node sampling jobs on the same executor as multi-node NWChem runs push WardLT github pending completion   set done
5412572826 mp2_finetune Update the comparison notebooks push WardLT github pending completion   set done
5412511605 mp2_finetune Finish perlmutter port, add restarting, multiple jobs push WardLT github pending completion   set done
5400977869 mp2_finetune Update for Perlmutter push WardLT github pending completion   set done
5400869804 mp2_finetune Fix the directory in which a calculation runs Will enable restarts because the same inputs will be directed to the same directory push WardLT github pending completion   set done
5392907281 mp2_finetune Add NWChem to the build environment push WardLT github pending completion   set done
5392377489 mp2_finetune Merge branch 'mp2_finetune' of ssh://github.com/exalearn/fast-finedtuned-forcefields into mp2_finetune push WardLT github pending completion   set done
5390844416 mp2_finetune Merge branch 'mp2_finetune' of github.com:exalearn/fast-finedtuned-forcefields into mp2_finetune push WardLT github pending completion   set done
5390700022 mp2_finetune Add notebooks to start fine-tuning on MP2 push WardLT github pending completion   set done
5359079644 mp2_finetune Switch to using Perlmutter, small basis set pretasks push WardLT github pending completion   set done
5338213812 main Switch to pyproject.toml (#34) * Switch to pyproject.toml * Update how we install test deps push web-flow github pending completion   set done
5338225271 main Initial support for MP2 via TAMM (#35) * Reorganize the run directories * Change TAMMs units to Ha * Stub for TAMM benchmarking * Add template file * Got my unit conversion backwards :lol: * Restore better cutoffs * Updates t... push web-flow github pending completion   set done
5338224087 tamm_init Merge branch 'tamm_init' of github.com:exalearn/fast-finedtuned-forcefields into tamm_init push WardLT github pending completion   set done
5338134458 to_toml Update how we install test deps push WardLT github pending completion   set done
5338105362 tamm_init Merge branch 'tamm_init' of github.com:exalearn/fast-finetuned-forcefields into tamm_init push WardLT github pending completion   set done