stjames 0.0.8__py3-none-any.whl → 0.0.9__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/calculation.py +2 -0
  2. {stjames-0.0.8.dist-info → stjames-0.0.9.dist-info}/METADATA +1 -1
  3. {stjames-0.0.8.dist-info → stjames-0.0.9.dist-info}/RECORD +6 -6
  4. {stjames-0.0.8.dist-info → stjames-0.0.9.dist-info}/LICENSE +0 -0
  5. {stjames-0.0.8.dist-info → stjames-0.0.9.dist-info}/WHEEL +0 -0
  6. {stjames-0.0.8.dist-info → stjames-0.0.9.dist-info}/top_level.txt +0 -0
stjames/calculation.py CHANGED
@@ -26,5 +26,7 @@ class Calculation(Base):
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  elapsed: Optional[float] = None
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  logfile: Optional[str] = None
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+ engine: Optional[str] = "kestrel"
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+
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  # not to be changed by end users, diff. versions will have diff. defaults
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  json_format: str = StJamesVersion.V0
{stjames-0.0.8.dist-info → stjames-0.0.9.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: 0.0.8
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+ Version: 0.0.9
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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-0.0.8.dist-info → stjames-0.0.9.dist-info}/RECORD RENAMED
@@ -1,7 +1,7 @@
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  stjames/__init__.py,sha256=P-8hSVDMv8Kq6oiRlapMhdTrrbWivE8HM0B68gS6X9A,378
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  stjames/base.py,sha256=ww8aRYBC1w1mga90QVOSdtQO8Dh3mPFn4oP0woQ_9qQ,1069
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  stjames/basis_set.py,sha256=l-K9yepRHE3mA_0eY3MVbtQQNxU8xoYkXL4Ap_EELS0,319
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- stjames/calculation.py,sha256=3B5Hp7v5EooxBwabUNx3bmq_e6-zx8d6oU7tcs6cYes,745
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+ stjames/calculation.py,sha256=H2YubnWeWCg62MSdih4PT1jBqFosT8QZ1ioljOHvvTE,784
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  stjames/corrections.py,sha256=vVO0CEBxWveCsWGd2Fa9D9eFeteFYB_bpa56T2f8S-Y,268
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  stjames/grid_settings.py,sha256=GnyOB32H-LtXKy5ZgMgHdgDRjn3uTttGhEbe6TAmtKg,641
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  stjames/int_settings.py,sha256=9B3Np7cV2A2C2PqUoxITHlJ2J90558thqkX2JDNxk-U,635
@@ -14,8 +14,8 @@ stjames/settings.py,sha256=zrqRm1urfi6TwdNBq_896P_JZ0WSnPggmZB39gs7Gto,7959
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  stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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  stjames/tasks.py,sha256=TTl-iTdvDNCZTdPsyS6bYmxzY0ez9PgYlL62fztayXQ,307
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  stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
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- stjames-0.0.8.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.8.dist-info/METADATA,sha256=MrR3JfFxfdM7nySNrVfhFsUYAROrk0JRkqooNpIFMlk,1604
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- stjames-0.0.8.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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- stjames-0.0.8.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.8.dist-info/RECORD,,
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+ stjames-0.0.9.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.9.dist-info/METADATA,sha256=CSKxnL31yOuLlSVQ2kbxYGv5z4EEiyyDoV8RSZ235bM,1604
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+ stjames-0.0.9.dist-info/WHEEL,sha256=oiQVh_5PnQM0E3gPdiz09WCNmwiHDMaGer_elqB3coM,92
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+ stjames-0.0.9.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.9.dist-info/RECORD,,