Refactored into potential and interaction

valence-labs · Mar 5, 2024 · 0dd2184 · 0dd2184
1 parent 9b70b84
commit 0dd2184
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Showing 22 changed files with 65 additions and 19 deletions.
diff --git a/openqdc/datasets/__init__.py b/openqdc/datasets/__init__.py
@@ -1,23 +1,23 @@
-from .ani import ANI1, ANI1CCX, ANI1X  # noqa
 from .base import BaseDataset  # noqa
-from .comp6 import COMP6  # noqa
-from .des import DES  # noqa
-from .dummy import Dummy  # noqa
-from .gdml import GDML  # noqa
-from .geom import GEOM  # noqa
-from .iso_17 import ISO17  # noqa
-from .molecule3d import Molecule3D  # noqa
-from .nabladft import NablaDFT  # noqa
-from .orbnet_denali import OrbnetDenali  # noqa
-from .pcqm import PCQM_B3LYP, PCQM_PM6  # noqa
-from .qm7x import QM7X  # noqa
-from .qmugs import QMugs  # noqa
-from .sn2_rxn import SN2RXN  # noqa
-from .solvated_peptides import SolvatedPeptides  # noqa
-from .spice import Spice  # noqa
-from .tmqm import TMQM  # noqa
-from .transition1x import Transition1X  # noqa
-from .waterclusters3_30 import WaterClusters  # noqa
+from .interaction.des import DES  # noqa
+from .potential.ani import ANI1, ANI1CCX, ANI1X  # noqa
+from .potential.comp6 import COMP6  # noqa
+from .potential.dummy import Dummy  # noqa
+from .potential.gdml import GDML  # noqa
+from .potential.geom import GEOM  # noqa
+from .potential.iso_17 import ISO17  # noqa
+from .potential.molecule3d import Molecule3D  # noqa
+from .potential.nabladft import NablaDFT  # noqa
+from .potential.orbnet_denali import OrbnetDenali  # noqa
+from .potential.pcqm import PCQM_B3LYP, PCQM_PM6  # noqa
+from .potential.qm7x import QM7X  # noqa
+from .potential.qmugs import QMugs  # noqa
+from .potential.sn2_rxn import SN2RXN  # noqa
+from .potential.solvated_peptides import SolvatedPeptides  # noqa
+from .potential.spice import Spice  # noqa
+from .potential.tmqm import TMQM  # noqa
+from .potential.transition1x import Transition1X  # noqa
+from .potential.waterclusters3_30 import WaterClusters  # noqa
 
 AVAILABLE_DATASETS = {
     "ani1": ANI1,

diff --git a/openqdc/datasets/interaction/__init__.py b/openqdc/datasets/interaction/__init__.py
@@ -0,0 +1,3 @@
+from .des import DES
+
+AVAILABLE_DATASETS = {"des": DES}
diff --git a/openqdc/datasets/des.py → openqdc/datasets/interaction/des.py b/openqdc/datasets/des.py → openqdc/datasets/interaction/des.py
diff --git a/openqdc/datasets/potential/__init__.py b/openqdc/datasets/potential/__init__.py
@@ -0,0 +1,43 @@
+from .ani import ANI1, ANI1CCX, ANI1X  # noqa
+from .comp6 import COMP6  # noqa
+from .des import DES  # noqa
+from .dummy import Dummy  # noqa
+from .gdml import GDML  # noqa
+from .geom import GEOM  # noqa
+from .iso_17 import ISO17  # noqa
+from .molecule3d import Molecule3D  # noqa
+from .nabladft import NablaDFT  # noqa
+from .orbnet_denali import OrbnetDenali  # noqa
+from .pcqm import PCQM_B3LYP, PCQM_PM6  # noqa
+from .qm7x import QM7X  # noqa
+from .qmugs import QMugs  # noqa
+from .sn2_rxn import SN2RXN  # noqa
+from .solvated_peptides import SolvatedPeptides  # noqa
+from .spice import Spice  # noqa
+from .tmqm import TMQM  # noqa
+from .transition1x import Transition1X  # noqa
+from .waterclusters3_30 import WaterClusters  # noqa
+
+AVAILABLE_DATASETS = {
+    "ani1": ANI1,
+    "ani1ccx": ANI1CCX,
+    "ani1x": ANI1X,
+    "comp6": COMP6,
+    "des": DES,
+    "gdml": GDML,
+    "geom": GEOM,
+    "iso17": ISO17,
+    "molecule3d": Molecule3D,
+    "nabladft": NablaDFT,
+    "orbnetdenali": OrbnetDenali,
+    "pcqmb3lyp": PCQM_B3LYP,
+    "pcqmpm6": PCQM_PM6,
+    "qm7x": QM7X,
+    "qmugs": QMugs,
+    "sn2rxn": SN2RXN,
+    "solvatedpeptides": SolvatedPeptides,
+    "spice": Spice,
+    "tmqm": TMQM,
+    "transition1x": Transition1X,
+    "watercluster": WaterClusters,
+}
diff --git a/openqdc/datasets/ani.py → openqdc/datasets/potential/ani.py b/openqdc/datasets/ani.py → openqdc/datasets/potential/ani.py
diff --git a/openqdc/datasets/comp6.py → openqdc/datasets/potential/comp6.py b/openqdc/datasets/comp6.py → openqdc/datasets/potential/comp6.py
diff --git a/openqdc/datasets/dummy.py → openqdc/datasets/potential/dummy.py b/openqdc/datasets/dummy.py → openqdc/datasets/potential/dummy.py
diff --git a/openqdc/datasets/gdml.py → openqdc/datasets/potential/gdml.py b/openqdc/datasets/gdml.py → openqdc/datasets/potential/gdml.py
diff --git a/openqdc/datasets/geom.py → openqdc/datasets/potential/geom.py b/openqdc/datasets/geom.py → openqdc/datasets/potential/geom.py
diff --git a/openqdc/datasets/iso_17.py → openqdc/datasets/potential/iso_17.py b/openqdc/datasets/iso_17.py → openqdc/datasets/potential/iso_17.py
diff --git a/openqdc/datasets/molecule3d.py → openqdc/datasets/potential/molecule3d.py b/openqdc/datasets/molecule3d.py → openqdc/datasets/potential/molecule3d.py
diff --git a/openqdc/datasets/nabladft.py → openqdc/datasets/potential/nabladft.py b/openqdc/datasets/nabladft.py → openqdc/datasets/potential/nabladft.py
diff --git a/openqdc/datasets/orbnet_denali.py → openqdc/datasets/potential/orbnet_denali.py b/openqdc/datasets/orbnet_denali.py → openqdc/datasets/potential/orbnet_denali.py
diff --git a/openqdc/datasets/pcqm.py → openqdc/datasets/potential/pcqm.py b/openqdc/datasets/pcqm.py → openqdc/datasets/potential/pcqm.py
diff --git a/openqdc/datasets/qm7x.py → openqdc/datasets/potential/qm7x.py b/openqdc/datasets/qm7x.py → openqdc/datasets/potential/qm7x.py
diff --git a/openqdc/datasets/qmugs.py → openqdc/datasets/potential/qmugs.py b/openqdc/datasets/qmugs.py → openqdc/datasets/potential/qmugs.py
diff --git a/openqdc/datasets/sn2_rxn.py → openqdc/datasets/potential/sn2_rxn.py b/openqdc/datasets/sn2_rxn.py → openqdc/datasets/potential/sn2_rxn.py
diff --git a/openqdc/datasets/solvated_peptides.py → ...c/datasets/potential/solvated_peptides.py b/openqdc/datasets/solvated_peptides.py → ...c/datasets/potential/solvated_peptides.py
diff --git a/openqdc/datasets/spice.py → openqdc/datasets/potential/spice.py b/openqdc/datasets/spice.py → openqdc/datasets/potential/spice.py
diff --git a/openqdc/datasets/tmqm.py → openqdc/datasets/potential/tmqm.py b/openqdc/datasets/tmqm.py → openqdc/datasets/potential/tmqm.py
diff --git a/openqdc/datasets/transition1x.py → openqdc/datasets/potential/transition1x.py b/openqdc/datasets/transition1x.py → openqdc/datasets/potential/transition1x.py
diff --git a/openqdc/datasets/waterclusters3_30.py → ...c/datasets/potential/waterclusters3_30.py b/openqdc/datasets/waterclusters3_30.py → ...c/datasets/potential/waterclusters3_30.py
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1,3 @@
		from .des import DES

		AVAILABLE_DATASETS = {"des": DES}