From fcaed00451de752f86d4f10f1d4231745b11835a Mon Sep 17 00:00:00 2001 From: FNTwin Date: Mon, 6 May 2024 13:19:34 +0000 Subject: [PATCH] Issue fix --- openqdc/datasets/potential/ani.py | 1 + openqdc/datasets/potential/multixcqm9.py | 1 + openqdc/datasets/potential/qmugs.py | 1 + openqdc/datasets/potential/spice.py | 1 + 4 files changed, 4 insertions(+) diff --git a/openqdc/datasets/potential/ani.py b/openqdc/datasets/potential/ani.py index dcf9fcd..74d3808 100644 --- a/openqdc/datasets/potential/ani.py +++ b/openqdc/datasets/potential/ani.py @@ -168,3 +168,4 @@ class ANI1CCX_V2(ANI1CCX): __energy_methods__ = ANI1CCX.__energy_methods__ + [PotentialMethod.PM6, PotentialMethod.GFN2_XTB] energy_target_names = ANI1CCX.energy_target_names + ["PM6", "GFN2"] + __force_mask__ = ANI1CCX.__force_mask__ + [False, False] diff --git a/openqdc/datasets/potential/multixcqm9.py b/openqdc/datasets/potential/multixcqm9.py index 2bf4906..64cb6c9 100644 --- a/openqdc/datasets/potential/multixcqm9.py +++ b/openqdc/datasets/potential/multixcqm9.py @@ -549,3 +549,4 @@ class MultixcQM9_V2(MultixcQM9): __energy_methods__ = MultixcQM9.__energy_methods__ + [PotentialMethod.PM6] energy_target_names = MultixcQM9.energy_target_names + ["PM6"] + __force_mask__ = MultixcQM9.__force_mask__ + [False] diff --git a/openqdc/datasets/potential/qmugs.py b/openqdc/datasets/potential/qmugs.py index ceaeb11..950258a 100644 --- a/openqdc/datasets/potential/qmugs.py +++ b/openqdc/datasets/potential/qmugs.py @@ -75,3 +75,4 @@ class QMugs_V2(QMugs): __name__ = "qmugs_v2" __energy_methods__ = QMugs.__energy_methods__ + [PotentialMethod.PM6] energy_target_names = QMugs.energy_target_names + ["PM6"] + __force_mask__ = QMugs.__force_mask__ + [False] diff --git a/openqdc/datasets/potential/spice.py b/openqdc/datasets/potential/spice.py index c55ed78..e03a859 100644 --- a/openqdc/datasets/potential/spice.py +++ b/openqdc/datasets/potential/spice.py @@ -152,3 +152,4 @@ class SpiceVL2(SpiceV2): __energy_methods__ = SpiceV2.__energy_methods__ + [PotentialMethod.GFN2_XTB, PotentialMethod.PM6] energy_target_names = SpiceV2.energy_target_names + ["GFN2," "PM6"] + __force_mask__ = SpiceV2.__force_mask__ + [False, False]