stjames 0.0.67__py3-none-any.whl → 0.0.68__py3-none-any.whl

stjames/status.py

@@ -2,7 +2,7 @@ from enum import Enum
 
 
 class Status(int, Enum):
-    # what a job gets when it's created
+    # what a job gets when it's created if user is below max_concurrency
     QUEUED = 0
 
     # still running...
@@ -16,3 +16,6 @@ class Status(int, Enum):
 
     # job was stopped externally, maybe timed out or something
     STOPPED = 4
+
+    # Status if a user has exceeded their allowed max_concurrency
+    AWAITING_QUEUE = 5

stjames/workflows/scan.py

@@ -18,12 +18,14 @@ class ScanPoint(Base):
     A point in a scan.
 
     :param index: index of the point
+    :param index_2d: index of the point in 2nd dimension, if applicable
     :param molecule: Molecule at the point
     :param energy: energy of the point
     :param uuid: UUID of the calculation
     """
 
     index: int
+    index_2d: int = 0
     molecule: Molecule
     energy: Annotated[float | None, AfterValidator(round_optional_float(6))] = None
     uuid: UUID | None = None

{stjames-0.0.67.dist-info → stjames-0.0.68.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: stjames
-Version: 0.0.67
+Version: 0.0.68
 Summary: standardized JSON atom/molecule encoding scheme
 Author-email: Corin Wagen <corin@rowansci.com>
 Project-URL: Homepage, https://github.com/rowansci/stjames

{stjames-0.0.67.dist-info → stjames-0.0.68.dist-info}/RECORD

@@ -21,7 +21,7 @@ stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 stjames/scf_settings.py,sha256=WotVgVrayQ_8PUHP39zVtG7iLT9PV41lpzruttFACP8,2356
 stjames/settings.py,sha256=NrNtHq-78BNp4RMP0tsABv4BjS5EscANakCyRdImI-A,8967
 stjames/solvent.py,sha256=u037tmu-9oa21s-WEDZ7VC7nuNVjkqR2ML4JWjWSME4,1158
-stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
+stjames/status.py,sha256=0mOeF9CoW2gGMfOkAlxTOL32jXNdJ0cU1-Xwo9DCxUc,455
 stjames/task.py,sha256=OLINRqe66o7t8arffilwmggrF_7TH0L79u6DhGruxV8,329
 stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
 stjames/types.py,sha256=rs2CdpkruIfU-PS98rjr9HAJNFGdZDB_zl-u3wa5rAs,4092
@@ -55,13 +55,13 @@ stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTy
 stjames/workflows/multistage_opt.py,sha256=pPLAZDztHd37q8cxCUkdq8EzOFyrTzZJHNfDV5auiHs,13638
 stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
 stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
-stjames/workflows/scan.py,sha256=Lph2VhsxJMpzY-wtmUV7U1TOS7mIwjgkLniaipGDo8I,2899
+stjames/workflows/scan.py,sha256=DXQBpa2t2PowAtOwmdgpxaSLq--fEShljzAGSb8Nf5U,2993
 stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcMpw,1898
 stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
 stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
 stjames/workflows/workflow.py,sha256=sk2BUz59wdIkT_EyKOnMt5woNrjo3aHVK38cU8x8I7Q,1423
-stjames-0.0.67.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.67.dist-info/METADATA,sha256=6njJyhDxM_XVsH0R-2HzU98usLv4FbAcJw9GI20Kono,1694
-stjames-0.0.67.dist-info/WHEEL,sha256=1tXe9gY0PYatrMPMDd6jXqjfpz_B-Wqm32CPfRC58XU,91
-stjames-0.0.67.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.67.dist-info/RECORD,,
+stjames-0.0.68.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
+stjames-0.0.68.dist-info/METADATA,sha256=QvoqeoYNBF5Kb1_Ojvaj08H4S1ObPREu1-9ocQ_RTtI,1694
+stjames-0.0.68.dist-info/WHEEL,sha256=DK49LOLCYiurdXXOXwGJm6U4DkHkg4lcxjhqwRa0CP4,91
+stjames-0.0.68.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
+stjames-0.0.68.dist-info/RECORD,,

{stjames-0.0.67.dist-info → stjames-0.0.68.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (77.0.3)
+Generator: setuptools (78.0.2)
 Root-Is-Purelib: true
 Tag: py3-none-any