stjames 0.0.91__py3-none-any.whl → 0.0.92__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/method.py +4 -1
  2. {stjames-0.0.91.dist-info → stjames-0.0.92.dist-info}/METADATA +1 -1
  3. {stjames-0.0.91.dist-info → stjames-0.0.92.dist-info}/RECORD +6 -6
  4. {stjames-0.0.91.dist-info → stjames-0.0.92.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.91.dist-info → stjames-0.0.92.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.91.dist-info → stjames-0.0.92.dist-info}/top_level.txt +0 -0
stjames/method.py CHANGED
@@ -37,6 +37,7 @@ class Method(LowercaseStrEnum):
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  OCP24_L = "ocp24_l"
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  OMOL25_CONSERVING_S = "omol25_conserving_s"
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  UMA_M_OMOL = "uma_m_omol"
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+ UMA_S_OMOL = "uma_s_omol"
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  ORB_V3_CONSERVATIVE_INF_OMAT = "orb_v3_conservative_inf_omat"
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  GFN_FF = "gfn_ff"
@@ -83,7 +84,7 @@ class Method(LowercaseStrEnum):
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  return "mace"
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  case Method.OCP24_S | Method.OCP24_L:
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  return "ocp24"
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- case Method.OMOL25_CONSERVING_S | Method.UMA_M_OMOL:
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+ case Method.OMOL25_CONSERVING_S | Method.UMA_M_OMOL | Method.UMA_S_OMOL:
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  return "omol25"
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  case Method.ORB_V3_CONSERVATIVE_INF_OMAT:
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  return "orb"
@@ -104,6 +105,7 @@ PrepackagedNNPMethod = Literal[
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  Method.OCP24_L,
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  Method.OMOL25_CONSERVING_S,
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  Method.UMA_M_OMOL,
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+ Method.UMA_S_OMOL,
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  Method.ORB_V3_CONSERVATIVE_INF_OMAT,
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  Method.EGRET_1,
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  Method.EGRET_1E,
@@ -116,6 +118,7 @@ PREPACKAGED_NNP_METHODS = [
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  Method.OCP24_L,
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  Method.OMOL25_CONSERVING_S,
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  Method.UMA_M_OMOL,
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+ Method.UMA_S_OMOL,
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  Method.ORB_V3_CONSERVATIVE_INF_OMAT,
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  Method.EGRET_1,
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  Method.EGRET_1E,
{stjames-0.0.91.dist-info → stjames-0.0.92.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: 0.0.91
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+ Version: 0.0.92
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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-0.0.91.dist-info → stjames-0.0.92.dist-info}/RECORD RENAMED
@@ -12,7 +12,7 @@ stjames/engine.py,sha256=wVItZQSIeR3ap6EZG3kOw0xCZztZm-6KKFrX84ZyFsE,313
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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=mwCDlLmUlBWjVGDdlTIPODu-V_QtmQ_1L3N6xf4nVv0,4373
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+ stjames/method.py,sha256=8Cj0JYGMEaS_Cetfz8Wcu6-BZAv1SejRSagMgkKaXs0,4469
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=l4S6prH1xflnZtbwidSF2THsiHaSJtRiy1rmUbH366Q,20631
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  stjames/opt_settings.py,sha256=LEwGXUEKq5TfU5rr60Z4QQBhCqiw1Ch5w0M_lXawWo8,642
@@ -63,8 +63,8 @@ stjames/workflows/solubility.py,sha256=kGfVyPPGDLRpf2j6dSY7woCkfsoXSbUzdSImA4mcM
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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=OE05pt2ZOd8TzTOlBngXCVg9wv_553ZR60VNRPlq0f8,1953
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- stjames-0.0.91.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.91.dist-info/METADATA,sha256=gUeuoa8dXyp9cjlUtCGQBGN8EUuZZciu17n_95tTVFk,1724
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- stjames-0.0.91.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.91.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.91.dist-info/RECORD,,
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+ stjames-0.0.92.dist-info/licenses/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.92.dist-info/METADATA,sha256=QQ4yZAEcRFwv4KCTOBZxuCrOzmNb_kBv2G3Jd4-2hR4,1724
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+ stjames-0.0.92.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.92.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.92.dist-info/RECORD,,