stjames 0.0.66__py3-none-any.whl → 0.0.68__py3-none-any.whl

stjames/pdb.py

@@ -292,7 +292,7 @@ def pdb_object_to_pdb_filestring(
                         )
                         pdb_lines.append(line)
 
-            pdb_lines.append(f"TER   {_atom_id + 1:>5}      {residue.name:>3} {this_chain_id}{int(_residue_id[2:]):>4}")
+            pdb_lines.append(f"TER   {_atom_id + 1:>5}      {residue.name:>3} {this_chain_id}{_residue_id[2:]:>4}")
 
         # === 2) Non-polymers (e.g. ligands, ions) ===
         for _np_id, nonpoly in model.non_polymer.items():

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-0.0.66.dist-info → stjames-0.0.68.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: stjames
-Version: 0.0.66
+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-0.0.66.dist-info → stjames-0.0.68.dist-info}/RECORD

@@ -15,13 +15,13 @@ stjames/method.py,sha256=5hBHk2xQLpxZ52LwJ9FHWaqQMdFKnsbQEOxaVe6O4Go,2321
 stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
 stjames/molecule.py,sha256=4dakMkn-_I5bSWsijLLY0tn5NkBEuZhmtYDj-MDSJE0,17987
 stjames/opt_settings.py,sha256=gxXGtjy9l-Q5Wen9eO6T6HHRCuS8rfOofdVQIJj0JcI,550
-stjames/pdb.py,sha256=Ens-RNO8s1rxJzjWFXM4Q1-7s8wyXzEMPZrc6o4QDzk,26465
+stjames/pdb.py,sha256=_pIdJCMhIzS4t2HWQa_susDWjZEl0oLn4Njb1QoKvKw,26460
 stjames/periodic_cell.py,sha256=eV_mArsY_MPEFSrFEsTC-CyCc6V8ITAXdk7yhjjNI7M,1080
 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-0.0.66.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
-stjames-0.0.66.dist-info/METADATA,sha256=vyqa0iG3iF1_oGzGK_R6KhwKrP1HZQVUKXB3MP91CSU,1694
-stjames-0.0.66.dist-info/WHEEL,sha256=tTnHoFhvKQHCh4jz3yCn0WPTYIy7wXx3CJtJ7SJGV7c,91
-stjames-0.0.66.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
-stjames-0.0.66.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-0.0.66.dist-info → stjames-0.0.68.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (77.0.1)
+Generator: setuptools (78.0.2)
 Root-Is-Purelib: true
 Tag: py3-none-any