stjames 0.0.69__py3-none-any.whl → 0.0.70__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Potentially problematic release.

This version of stjames might be problematic. Click here for more details.

Files changed (7) hide show
  1. stjames/opt_settings.py +1 -0
  2. stjames/workflows/macropka.py +7 -0
  3. {stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/METADATA +1 -1
  4. {stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/RECORD +7 -7
  5. {stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/WHEEL +0 -0
  6. {stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/licenses/LICENSE +0 -0
  7. {stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/top_level.txt +0 -0
stjames/opt_settings.py CHANGED
@@ -9,6 +9,7 @@ from .constraint import Constraint
9
9
  class OptimizationSettings(Base):
10
10
  max_steps: PositiveInt = 250
11
11
  transition_state: bool = False
12
+ recalc_hess_every: int = 0 # Recalculate the hessian every `n` steps (or never with 0)
12
13
 
13
14
  # when are we converged? (Hartree and Hartree/Å)
14
15
  max_gradient_threshold: PositiveFloat = 7e-4
stjames/workflows/macropka.py CHANGED
@@ -79,6 +79,13 @@ class MacropKaWorkflow(SMILESWorkflow):
79
79
  ]
80
80
  ] = []
81
81
 
82
+ aqueous_solubility_by_pH: list[
83
+ tuple[
84
+ Annotated[float, AfterValidator(round_float(3))],
85
+ Annotated[float, AfterValidator(round_float(3))],
86
+ ]
87
+ ] = []
88
+
82
89
  @model_validator(mode="after")
83
90
  def check_weights(self) -> Self:
84
91
  for _, weights in self.microstate_weights_by_pH:
{stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: stjames
3
- Version: 0.0.69
3
+ Version: 0.0.70
4
4
  Summary: standardized JSON atom/molecule encoding scheme
5
5
  Author-email: Corin Wagen <corin@rowansci.com>
6
6
  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.69.dist-info → stjames-0.0.70.dist-info}/RECORD RENAMED
@@ -14,7 +14,7 @@ stjames/message.py,sha256=Rq6QqmHZKecWxYH8fVyXmuoCCPZv8YinvgykSeorXSU,216
14
14
  stjames/method.py,sha256=4X2OdeOQCj0Ihtthl9mx6Q26RrZljYhvRUVz-huf0s8,2461
15
15
  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
16
16
  stjames/molecule.py,sha256=4dakMkn-_I5bSWsijLLY0tn5NkBEuZhmtYDj-MDSJE0,17987
17
- stjames/opt_settings.py,sha256=gxXGtjy9l-Q5Wen9eO6T6HHRCuS8rfOofdVQIJj0JcI,550
17
+ stjames/opt_settings.py,sha256=LEwGXUEKq5TfU5rr60Z4QQBhCqiw1Ch5w0M_lXawWo8,642
18
18
  stjames/pdb.py,sha256=_pIdJCMhIzS4t2HWQa_susDWjZEl0oLn4Njb1QoKvKw,26460
19
19
  stjames/periodic_cell.py,sha256=eV_mArsY_MPEFSrFEsTC-CyCc6V8ITAXdk7yhjjNI7M,1080
20
20
  stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -50,7 +50,7 @@ stjames/workflows/fukui.py,sha256=T6TDg-lcE-sfTDVpa3KFBenLe7PGUO2QrQ2jNuw_iiU,17
50
50
  stjames/workflows/hydrogen_bond_basicity.py,sha256=XDpHEluw6DQ9Zk5g2Je2a81HqIkqPglZ-6f2YZnd4Bc,1159
51
51
  stjames/workflows/ion_mobility.py,sha256=e6XSidrud5qSkrAcjzOzgHaf-G09JoP09V76myjdyjc,1097
52
52
  stjames/workflows/irc.py,sha256=ZP7icylW8rgo_Uh7h3bmyumn0ru1IyF-61nP5Jnmq3M,3402
53
- stjames/workflows/macropka.py,sha256=HXsKP0mKMciIa-yT17771x4tzHbuIEDJY9ZB7VRqDJ0,2630
53
+ stjames/workflows/macropka.py,sha256=k7ebG4s-GoTG3ZKxq-OQ7gmzT8Yaq_Zd4pkL7pqL_pI,2827
54
54
  stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
55
55
  stjames/workflows/multistage_opt.py,sha256=pPLAZDztHd37q8cxCUkdq8EzOFyrTzZJHNfDV5auiHs,13638
56
56
  stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
@@ -60,8 +60,8 @@ stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcM
60
60
  stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
61
61
  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
62
62
  stjames/workflows/workflow.py,sha256=sk2BUz59wdIkT_EyKOnMt5woNrjo3aHVK38cU8x8I7Q,1423
63
- stjames-0.0.69.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
64
- stjames-0.0.69.dist-info/METADATA,sha256=f_Dp5TyIkpIWpvlmOUYK7E8lRmgnqUV2geRyHRvOwaU,1694
65
- stjames-0.0.69.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
66
- stjames-0.0.69.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
67
- stjames-0.0.69.dist-info/RECORD,,
63
+ stjames-0.0.70.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
64
+ stjames-0.0.70.dist-info/METADATA,sha256=MOZJAAQ9roamz5kJ2Y5_vzOmCU97hPvzi_4pG6KhVDM,1694
65
+ stjames-0.0.70.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
66
+ stjames-0.0.70.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
67
+ stjames-0.0.70.dist-info/RECORD,,