stjames 0.0.74__py3-none-any.whl → 0.0.75__py3-none-any.whl
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- stjames/method.py +3 -3
- {stjames-0.0.74.dist-info → stjames-0.0.75.dist-info}/METADATA +1 -1
- {stjames-0.0.74.dist-info → stjames-0.0.75.dist-info}/RECORD +6 -6
- {stjames-0.0.74.dist-info → stjames-0.0.75.dist-info}/WHEEL +1 -1
- {stjames-0.0.74.dist-info → stjames-0.0.75.dist-info}/licenses/LICENSE +0 -0
- {stjames-0.0.74.dist-info → stjames-0.0.75.dist-info}/top_level.txt +0 -0
stjames/method.py
CHANGED
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@@ -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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-
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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.
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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 = [
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@@ -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.
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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]
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@@ -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=
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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
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@@ -61,8 +61,8 @@ 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=NA4H9W_47UQWnrsdB5UXFODMaZWrmULYqW1pud5ErO4,1900
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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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,,
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File without changes
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File without changes
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