diff --git a/environment.yml b/environment.yml index 2d1b70d1..78bffc05 100644 --- a/environment.yml +++ b/environment.yml @@ -10,7 +10,7 @@ dependencies: - conda-forge::openmm=7.5.1 - conda-forge::pdbfixer - conda-forge::cudatoolkit==11.3.* - - conda-forge::einops + - conda-forge::einops=0.6.1 - conda-forge::fairscale - conda-forge::omegaconf - conda-forge::hydra-core diff --git a/scripts/__init__.py b/esm/scripts/__init__.py similarity index 100% rename from scripts/__init__.py rename to esm/scripts/__init__.py diff --git a/scripts/atlas/README.md b/esm/scripts/atlas/README.md similarity index 100% rename from scripts/atlas/README.md rename to esm/scripts/atlas/README.md diff --git a/scripts/atlas/v0/full/bins.txt b/esm/scripts/atlas/v0/full/bins.txt similarity index 100% rename from scripts/atlas/v0/full/bins.txt rename to esm/scripts/atlas/v0/full/bins.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings.txt b/esm/scripts/atlas/v0/full/esm2_embeddings.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.40_.50.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.40_.50.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.40_.50.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.40_.50.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.50_.60.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.50_.60.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.50_.60.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.50_.60.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/backfill_v0_tm_.40_.50_plddt_.60_.70.txt 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--git a/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.70_.80.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.70_.80.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.70_.80.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.70_.80.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.80_.90.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.80_.90.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.80_.90.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.90_1.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.90_1.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_.90_1.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_0_.40.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_0_.40.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_0_.40.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.50_.60_plddt_0_.40.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.40_.50.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.40_.50.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.40_.50.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.40_.50.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.50_.60.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.50_.60.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.50_.60.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.50_.60.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.60_.70.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.60_.70.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.60_.70.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.60_.70.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.70_.80.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.70_.80.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.70_.80.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.70_.80.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.80_.90.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.80_.90.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.80_.90.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.90_1.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.90_1.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_.90_1.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_0_.40.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_0_.40.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_0_.40.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.60_.70_plddt_0_.40.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.40_.50.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.40_.50.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.40_.50.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.40_.50.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.50_.60.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.50_.60.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.50_.60.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.50_.60.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.60_.70.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.60_.70.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.60_.70.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.60_.70.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.70_.80.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.70_.80.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.70_.80.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.70_.80.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.50_.60.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.50_.60.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.50_.60.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.50_.60.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.60_.70.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.60_.70.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.60_.70.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.60_.70.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.70_.80.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.70_.80.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.70_.80.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.70_.80.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.80_.90.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.80_.90.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.80_.90.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.90_1.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.90_1.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.80_.90_plddt_.90_1.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.70_.80.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.70_.80.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.70_.80.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.70_.80.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.80_.90.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.80_.90.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.80_.90.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.90_1.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.90_1.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_.90_1_plddt_.90_1.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.40_.50.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.40_.50.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.40_.50.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.40_.50.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.50_.60.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.50_.60.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.50_.60.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.50_.60.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.60_.70.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.60_.70.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.60_.70.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.60_.70.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.70_.80.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.70_.80.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.70_.80.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.70_.80.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.80_.90.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.80_.90.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.80_.90.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.90_1.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.90_1.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_.90_1.txt diff --git a/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_0_.40.txt b/esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_0_.40.txt similarity index 100% rename from scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_0_.40.txt rename to esm/scripts/atlas/v0/full/esm2_embeddings/tm_0_.40_plddt_0_.40.txt diff --git a/scripts/atlas/v0/full/foldseekdb.txt b/esm/scripts/atlas/v0/full/foldseekdb.txt similarity index 100% rename from scripts/atlas/v0/full/foldseekdb.txt rename to esm/scripts/atlas/v0/full/foldseekdb.txt diff --git a/scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.40_.50.txt b/esm/scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.40_.50.txt similarity index 100% rename from scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.40_.50.txt rename to esm/scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.40_.50.txt diff --git a/scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.50_.60.txt b/esm/scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.50_.60.txt similarity index 100% rename from scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.50_.60.txt rename to esm/scripts/atlas/v0/full/foldseekdb/backfill_v0_tm_.40_.50_plddt_.50_.60.txt diff --git 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--git a/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt b/esm/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt similarity index 100% rename from scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt rename to esm/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.80_.90.txt diff --git a/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt b/esm/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt similarity index 100% rename from scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt rename to esm/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_.90_1.txt diff --git a/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt b/esm/scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt similarity index 100% rename from scripts/atlas/v2023_02/full/esm2_embeddings/tm_.70_.80_plddt_0_.40.txt rename to 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