stjames 0.0.32__py3-none-any.whl → 0.0.33__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/workflows/pka.py +2 -2
  2. {stjames-0.0.32.dist-info → stjames-0.0.33.dist-info}/METADATA +1 -1
  3. {stjames-0.0.32.dist-info → stjames-0.0.33.dist-info}/RECORD +6 -6
  4. {stjames-0.0.32.dist-info → stjames-0.0.33.dist-info}/LICENSE +0 -0
  5. {stjames-0.0.32.dist-info → stjames-0.0.33.dist-info}/WHEEL +0 -0
  6. {stjames-0.0.32.dist-info → stjames-0.0.33.dist-info}/top_level.txt +0 -0
stjames/workflows/pka.py CHANGED
@@ -8,8 +8,8 @@ from .workflow import DBCalculation, Workflow
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  class pKaMicrostate(Base):
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  atom_index: int
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  structures: list[DBCalculation] = []
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- delta_G: float
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- pKa: float
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+ deltaG: float
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+ pka: float
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  class pKaWorkflow(Workflow):
{stjames-0.0.32.dist-info → stjames-0.0.33.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: stjames
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- Version: 0.0.32
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+ Version: 0.0.33
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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-0.0.32.dist-info → stjames-0.0.33.dist-info}/RECORD RENAMED
@@ -20,13 +20,13 @@ stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856Kffx
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  stjames/workflows/__init__.py,sha256=TibQzeD3X3YGq9TaAzPlBMxU7zskFoa8PwPUam4TcZY,154
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  stjames/workflows/conformer.py,sha256=tqACquXy8wqIbxl3T-n4dfNNNkVdLos2dIG1u0CV8cc,2169
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  stjames/workflows/fukui.py,sha256=FAabgLi_ig6Zp_jiTkuveP0wAObwv68liuumr85rb0g,366
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- stjames/workflows/pka.py,sha256=TdTZqCBOL6DnPnuGs7qlCVt21LVSveryP0h1hz_wBRU,775
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+ stjames/workflows/pka.py,sha256=r_y9sVO_lZVC9ZyRL96ANmK_xy5-xlD_ctwoxuXjK_Q,774
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  stjames/workflows/redox_potential.py,sha256=uQZvgzii9SiYYxwzUTlb43uCSVaQ5C5Sg52HJ3YPhcI,897
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  stjames/workflows/scan.py,sha256=d1ca1uk1nxdzlSwqMLZ0W1_DHyrQMnHJmvPfziCS0SA,773
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  stjames/workflows/tautomer.py,sha256=xJMDArpsuTLmgBZHXcBGVMcP_tncQzvxUH4Kbis4opg,462
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  stjames/workflows/workflow.py,sha256=jzkHO8mdmoy9zW3iD457KAXYrCCkV2OHjg6T3896nCQ,304
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- stjames-0.0.32.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.32.dist-info/METADATA,sha256=mtFI6nQUc_03w1bFfF7CKnyCoSCmhDFJKNTko8dLvw0,1605
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- stjames-0.0.32.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
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- stjames-0.0.32.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.32.dist-info/RECORD,,
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+ stjames-0.0.33.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.33.dist-info/METADATA,sha256=BcMqbE8HOf8bGw3VQmOwezg0161D8zoMoFORxTkV4bs,1605
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+ stjames-0.0.33.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
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+ stjames-0.0.33.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.33.dist-info/RECORD,,