stjames 0.0.73__py3-none-any.whl → 0.0.75__py3-none-any.whl

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Files changed (7) hide show
  1. stjames/method.py +3 -3
  2. stjames/workflows/protein_cofolding.py +1 -1
  3. {stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/METADATA +1 -1
  4. {stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/RECORD +7 -7
  5. {stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/WHEEL +1 -1
  6. {stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/licenses/LICENSE +0 -0
  7. {stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/top_level.txt +0 -0
stjames/method.py CHANGED
@@ -52,11 +52,11 @@ class Method(LowercaseStrEnum):
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  EGRET_1 = "egret_1"
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  EGRET_1E = "egret_1e"
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- EGRET_1H = "egret_1h"
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+ EGRET_1T = "egret_1t"
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  PrepackagedNNPMethod = Literal[
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- Method.AIMNET2_WB97MD3, Method.OCP24_S, Method.OCP24_L, Method.RM1, Method.ORB_V3_CONSERVATIVE_INF_OMAT, Method.EGRET_1, Method.EGRET_1E, Method.EGRET_1H
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+ Method.AIMNET2_WB97MD3, Method.OCP24_S, Method.OCP24_L, Method.RM1, Method.ORB_V3_CONSERVATIVE_INF_OMAT, Method.EGRET_1, Method.EGRET_1E, Method.EGRET_1T
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  ]
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  PREPACKAGED_NNP_METHODS = [
@@ -67,7 +67,7 @@ PREPACKAGED_NNP_METHODS = [
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  Method.ORB_V3_CONSERVATIVE_INF_OMAT,
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  Method.EGRET_1,
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  Method.EGRET_1E,
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- Method.EGRET_1H,
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+ Method.EGRET_1T,
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  ]
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  CorrectableNNPMethod = Literal[Method.MACE_MP_0B2_L, Method.ORB_V2]
stjames/workflows/protein_cofolding.py CHANGED
@@ -11,7 +11,7 @@ class CofoldingModel(LowercaseStrEnum):
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  """Cofolding model to be used for prediction."""
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  CHAI_1R = "chai_1r"
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- BOLTZ = "boltz"
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+ BOLTZ_1 = "boltz_1"
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  class CofoldingScores(BaseModel):
{stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: stjames
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- Version: 0.0.73
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+ Version: 0.0.75
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/RECORD RENAMED
@@ -11,7 +11,7 @@ stjames/diis_settings.py,sha256=4m1EQQWBlpHhMnWopix8qOqJv7QCluvdnV9jSKJDFtE,552
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  stjames/grid_settings.py,sha256=WrSNGc-8_f87YBZYt9Hh7RbhM4MweADoVzwBMcSqcsE,640
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  stjames/int_settings.py,sha256=5HXp8opt5ZyY1UpmfaK7NVloWVLM5jkG0elEEqpVLUo,896
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  stjames/message.py,sha256=Rq6QqmHZKecWxYH8fVyXmuoCCPZv8YinvgykSeorXSU,216
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- stjames/method.py,sha256=PXbBVp6pS4wUDr-qoguJgZy2Wqt8NF49aOH1fspd5DM,2680
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+ stjames/method.py,sha256=Mv_izS7Ck8fQnVEXcSK4APJSX4iELg8WXRLb_F6rwfc,2680
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=4dakMkn-_I5bSWsijLLY0tn5NkBEuZhmtYDj-MDSJE0,17987
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  stjames/opt_settings.py,sha256=LEwGXUEKq5TfU5rr60Z4QQBhCqiw1Ch5w0M_lXawWo8,642
@@ -54,15 +54,15 @@ stjames/workflows/macropka.py,sha256=KRIyk4gsSYL3eqyzCDndStGLwjWSo60cgCAzvAoD1Nk
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  stjames/workflows/molecular_dynamics.py,sha256=kxugE73Ntzpj-xpJSoQ1EwGzXXdvi_NTyeP4913EVwE,3173
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  stjames/workflows/multistage_opt.py,sha256=pPLAZDztHd37q8cxCUkdq8EzOFyrTzZJHNfDV5auiHs,13638
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  stjames/workflows/pka.py,sha256=j3vBh2YM3nJzJ1XJKPsmYahRCeaU9n3P-G-u9_moaFw,2065
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- stjames/workflows/protein_cofolding.py,sha256=x6csP7IkQqKVhw4MhmGFdLzCFmYXK8nFtl2t2gMJuX8,1184
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+ stjames/workflows/protein_cofolding.py,sha256=lHeAYRzELo5VMeZsVX-FHJteR9cXCAx_DznDwX7WwGg,1188
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  stjames/workflows/redox_potential.py,sha256=7S18t9Y3eynSnA3lZbRlvLfdbgeBopdiigLzt1zxg5c,3871
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  stjames/workflows/scan.py,sha256=DXQBpa2t2PowAtOwmdgpxaSLq--fEShljzAGSb8Nf5U,2993
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  stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcMpw,1898
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  stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQnaI,4748
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  stjames/workflows/tautomer.py,sha256=7eYKziGPg8Km6lfowTzSkgJfJ4SHUPrAmnTf8Bi-SB0,1164
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  stjames/workflows/workflow.py,sha256=NA4H9W_47UQWnrsdB5UXFODMaZWrmULYqW1pud5ErO4,1900
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- stjames-0.0.73.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.73.dist-info/METADATA,sha256=YlsG4MdAL-yJZIMmW1Wll6LvvLyGpaWJONcjBStdpQM,1694
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- stjames-0.0.73.dist-info/WHEEL,sha256=pxyMxgL8-pra_rKaQ4drOZAegBVuX-G_4nRHjjgWbmo,91
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- stjames-0.0.73.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.73.dist-info/RECORD,,
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+ stjames-0.0.75.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.75.dist-info/METADATA,sha256=1wODt4WGQEVQlGq3q51D6k-A3NhHwThUOhKaq6NmdWc,1694
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+ stjames-0.0.75.dist-info/WHEEL,sha256=ooBFpIzZCPdw3uqIQsOo4qqbA4ZRPxHnOH7peeONza0,91
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+ stjames-0.0.75.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.75.dist-info/RECORD,,
{stjames-0.0.73.dist-info → stjames-0.0.75.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: setuptools (79.0.0)
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+ Generator: setuptools (80.0.1)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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