From fae79bd9e8e96ab235c52d5e54e33c3be9e4d05d Mon Sep 17 00:00:00 2001 From: Raul Date: Mon, 4 Mar 2024 11:03:47 +0100 Subject: [PATCH] Add SPICE 1.1.4, remove leftover remove_ref_energy in some datasets (#303) * Add SPICE 1.1.4 Remove bogus remove_ref_energy param * Remove a couple of remove_ref_energy instances in Datasets --- torchmdnet/datasets/genentech.py | 1 - torchmdnet/datasets/qm9q.py | 1 - torchmdnet/datasets/spice.py | 6 ++++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/torchmdnet/datasets/genentech.py b/torchmdnet/datasets/genentech.py index 774c5f2b..fb7f54eb 100644 --- a/torchmdnet/datasets/genentech.py +++ b/torchmdnet/datasets/genentech.py @@ -43,7 +43,6 @@ def __init__( transform, pre_transform, pre_filter, - remove_ref_energy=False, properties=("y"), ) diff --git a/torchmdnet/datasets/qm9q.py b/torchmdnet/datasets/qm9q.py index 43ba1178..63a262a3 100644 --- a/torchmdnet/datasets/qm9q.py +++ b/torchmdnet/datasets/qm9q.py @@ -46,7 +46,6 @@ def __init__( transform, pre_transform, pre_filter, - remove_ref_energy=False, properties=("y", "neg_dy", "q", "pq", "dp"), ) diff --git a/torchmdnet/datasets/spice.py b/torchmdnet/datasets/spice.py index a167fd6e..123b3ed5 100644 --- a/torchmdnet/datasets/spice.py +++ b/torchmdnet/datasets/spice.py @@ -13,7 +13,6 @@ class SPICE(MemmappedDataset): - """ SPICE dataset (https://github.com/openmm/spice-dataset) @@ -65,6 +64,10 @@ class SPICE(MemmappedDataset): "url": "https://zenodo.org/record/7606550/files", "file": "SPICE-1.1.3.hdf5", }, + "1.1.4": { + "url": "https://zenodo.org/records/8222043/files", + "file": "SPICE-1.1.4.hdf5", + }, } @property @@ -103,7 +106,6 @@ def __init__( transform, pre_transform, pre_filter, - remove_ref_energy=False, properties=("y", "neg_dy"), )