boltz-vsynthes 0.1.0__py3-none-any.whl → 0.1.2__py3-none-any.whl

boltz/main.py

@@ -1208,7 +1208,7 @@ def predict(  # noqa: C901, PLR0915, PLR0912
         steering_args = BoltzSteeringParams()
         steering_args.fk_steering = use_potentials
         steering_args.guidance_update = use_potentials
-        model_cls = Boltz2 if model == "boltz2" else Boltz1)
+        model_cls = Boltz2 if model == "boltz2" else Boltz1
         model_module = model_cls.load_from_checkpoint(
             checkpoint,
             strict=True,
@@ -1285,8 +1285,6 @@ def predict(  # noqa: C901, PLR0915, PLR0912
         if affinity_checkpoint is None:
             affinity_checkpoint = cache / "boltz2_aff.ckpt"
 
-        # device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
-        print(f"[{datetime.now().strftime('%H:%M:%S')}] Using device: {device}")
         model_module = Boltz2.load_from_checkpoint(
             affinity_checkpoint,
             strict=True,

{boltz_vsynthes-0.1.0.dist-info → boltz_vsynthes-0.1.2.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: boltz-vsynthes
-Version: 0.1.0
+Version: 0.1.2
 Summary: Boltz for VSYNTHES
 Requires-Python: <3.13,>=3.10
 Description-Content-Type: text/markdown
@@ -28,9 +28,9 @@ Requires-Dist: numba==0.61.0
 Requires-Dist: gemmi==0.6.5
 Requires-Dist: scikit-learn==1.6.1
 Requires-Dist: chembl_structure_pipeline==1.2.2
-Requires-Dist: cuequivariance_ops_cu12==0.5.0
-Requires-Dist: cuequivariance_ops_torch_cu12==0.5.0
-Requires-Dist: cuequivariance_torch==0.5.0
+Requires-Dist: cuequivariance_ops_cu12>=0.5.0
+Requires-Dist: cuequivariance_ops_torch_cu12>=0.5.0
+Requires-Dist: cuequivariance_torch>=0.5.0
 Provides-Extra: lint
 Requires-Dist: ruff; extra == "lint"
 Provides-Extra: test

{boltz_vsynthes-0.1.0.dist-info → boltz_vsynthes-0.1.2.dist-info}/RECORD

@@ -1,5 +1,5 @@
 boltz/__init__.py,sha256=F_-so3S40iZrSZ89Ge4TS6aZqwWyZXq_H4AXGDlbA_g,187
-boltz/main.py,sha256=BApAG6y3m_V5RuwTtoBL_f2Ud69BVPT3pPSfsG1R718,42706
+boltz/main.py,sha256=nJVS1bG79_pqbMUCiRs0ak7WeOrPtIsJ_LeuHbsa_ms,42544
 boltz/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 boltz/data/const.py,sha256=1M-88Z6HkfKY6MkNtqcj3b9P-oX9xEXluh3qM_u8dNU,26779
 boltz/data/mol.py,sha256=maOpPHEGX1VVXCIFY6pQNGF7gUBZPAfgSvuPf2QO1yc,34268
@@ -110,9 +110,9 @@ boltz/model/potentials/schedules.py,sha256=m7XJjfuF9uTX3bR9VisXv1rvzJjxiD8PobXRp
 boltz/utils/sdf_splitter.py,sha256=ZHn_syOcmm-fDnJ3YEGyGv_vYz2IRzUW7vbbMSU2JBY,2108
 boltz/utils/sdf_to_pre_affinity_npz.py,sha256=ro0KGe24JexbJm47J8S8w8Lmr_KaQbzOAb_dKZO2G9I,40384
 boltz/utils/yaml_generator.py,sha256=ermWIG-BE6nNWHFvpEwpk92N9J-YATpGXZGLvD1I2oQ,4012
-boltz_vsynthes-0.1.0.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
-boltz_vsynthes-0.1.0.dist-info/METADATA,sha256=KKvZxnnHx3XX6WsLY4WA8lE2bY4OaTZa4RnYSP_rsfs,7234
-boltz_vsynthes-0.1.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-boltz_vsynthes-0.1.0.dist-info/entry_points.txt,sha256=nZNYPKKrmAr-MVA0K-ClNRT2p90FV1_14d7HpsESZFQ,211
-boltz_vsynthes-0.1.0.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
-boltz_vsynthes-0.1.0.dist-info/RECORD,,
+boltz_vsynthes-0.1.2.dist-info/licenses/LICENSE,sha256=8GZ_1eZsUeG6jdqgJJxtciWzADfgLEV4LY8sKUOsJhc,1102
+boltz_vsynthes-0.1.2.dist-info/METADATA,sha256=RUv2LCKZ3YPmu2-YqB2EI-Pbe45u2SlXnAoTtgmlEOM,7234
+boltz_vsynthes-0.1.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+boltz_vsynthes-0.1.2.dist-info/entry_points.txt,sha256=nZNYPKKrmAr-MVA0K-ClNRT2p90FV1_14d7HpsESZFQ,211
+boltz_vsynthes-0.1.2.dist-info/top_level.txt,sha256=MgU3Jfb-ctWm07YGMts68PMjSh9v26D0gfG3dFRmVFA,6
+boltz_vsynthes-0.1.2.dist-info/RECORD,,