From 8acba18161ab16487a3506fd8d75f4a11ed61aee Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Fri, 18 Nov 2022 04:23:36 +0000 Subject: [PATCH] dissolve dir models/wrenformer/m3gnet_train_set convert_m3gnet_trainset_to_wren_input became data/m3gnet-mp-training-data/fetch_process_m3gnet_trainset.py should have been in data all along models/wrenformer/{mp->}/test_wrenformer.py --- models/wrenformer/{mp => }/test_wrenformer.py | 3 +++ models/wrenformer/train_wrenformer.py | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) rename models/wrenformer/{mp => }/test_wrenformer.py (96%) diff --git a/models/wrenformer/mp/test_wrenformer.py b/models/wrenformer/test_wrenformer.py similarity index 96% rename from models/wrenformer/mp/test_wrenformer.py rename to models/wrenformer/test_wrenformer.py index 189cbec0..349df49e 100644 --- a/models/wrenformer/mp/test_wrenformer.py +++ b/models/wrenformer/test_wrenformer.py @@ -58,9 +58,12 @@ # %% wandb.login() + +# ensemble_id = "wrenformer-e_form-ensemble-1" filters = { "$and": [{"created_at": {"$gt": "2022-11-10", "$lt": "2022-11-11"}}], "display_name": "wrenformer-robust-mp-formation_energy_per_atom-epochs=300", + # "tags": {"$in": [ensemble_id]}, } runs = wandb.Api().runs("janosh/matbench-discovery", filters=filters) diff --git a/models/wrenformer/train_wrenformer.py b/models/wrenformer/train_wrenformer.py index 7598ddfd..b47a5660 100644 --- a/models/wrenformer/train_wrenformer.py +++ b/models/wrenformer/train_wrenformer.py @@ -24,7 +24,7 @@ # data_path = f"{ROOT}/data/2022-08-25-m3gnet-trainset-mp-2021-struct-energy.json.gz" # target_col = "mp_energy_per_atom" data_name = "m3gnet-trainset" if "m3gnet" in data_path else "mp" -run_name = f"wrenformer-robust-{data_name}-{target_col}-{epochs=}" +run_name = f"train-wrenformer-robust-{data_name}-{target_col}-{epochs=}" n_folds = 10 timestamp = f"{datetime.now():%Y-%m-%d@%H-%M-%S}" today = timestamp.split("@")[0]