stjames 0.0.111__py3-none-any.whl → 0.0.112__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/opt_settings.py +2 -0
  2. {stjames-0.0.111.dist-info → stjames-0.0.112.dist-info}/METADATA +1 -1
  3. {stjames-0.0.111.dist-info → stjames-0.0.112.dist-info}/RECORD +6 -6
  4. {stjames-0.0.111.dist-info → stjames-0.0.112.dist-info}/WHEEL +0 -0
  5. {stjames-0.0.111.dist-info → stjames-0.0.112.dist-info}/licenses/LICENSE +0 -0
  6. {stjames-0.0.111.dist-info → stjames-0.0.112.dist-info}/top_level.txt +0 -0
stjames/opt_settings.py CHANGED
@@ -20,3 +20,5 @@ class OptimizationSettings(Base):
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  optimize_cell: bool = False
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  constraints: Sequence[Constraint] = tuple()
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+
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+ save_intermediate_steps: bool = True
{stjames-0.0.111.dist-info → stjames-0.0.112.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: 0.0.111
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+ Version: 0.0.112
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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-0.0.111.dist-info → stjames-0.0.112.dist-info}/RECORD RENAMED
@@ -12,7 +12,7 @@ stjames/message.py,sha256=Rq6QqmHZKecWxYH8fVyXmuoCCPZv8YinvgykSeorXSU,216
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  stjames/method.py,sha256=3HJ-dSK75HG-YPzgDVT8lQ0Ttld-TF984qDDTTAJk9A,4762
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=4Tsa_gRC4C-qGPop24jRIs2q07r0LGbSRb-ApOaZa5c,20839
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- stjames/opt_settings.py,sha256=LEwGXUEKq5TfU5rr60Z4QQBhCqiw1Ch5w0M_lXawWo8,642
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+ stjames/opt_settings.py,sha256=HjKbyFWcxD10FZfbqLxx1RKT0rcXGBr8bmi4ms4U3Sw,684
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  stjames/pdb.py,sha256=6ayVUUdTufkXs_nfpRQuT1yGvymuyICB4L5Wh55OsaA,26507
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  stjames/periodic_cell.py,sha256=eV_mArsY_MPEFSrFEsTC-CyCc6V8ITAXdk7yhjjNI7M,1080
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  stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
@@ -65,8 +65,8 @@ stjames/workflows/spin_states.py,sha256=0degmE-frovgoXweshZyjfjqL7nkbaFoO9YoJhvQ
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  stjames/workflows/strain.py,sha256=paYxDDQTB1eYP_c2kLVz1-QX7Vpw0LLb3ujnFin_SOM,1834
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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-0.0.111.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
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- stjames-0.0.111.dist-info/METADATA,sha256=CjuUATPg80qS3hWfhIpSPDI6bINNdrPpaPd8hLLQFa4,1725
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- stjames-0.0.111.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- stjames-0.0.111.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.111.dist-info/RECORD,,
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+ stjames-0.0.112.dist-info/licenses/LICENSE,sha256=i05z7xEhyrg6f8j0lR3XYjShnF-MJGFQ-DnpsZ8yiVI,1084
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+ stjames-0.0.112.dist-info/METADATA,sha256=uFnIQFjjqEHxaIKFXI-WxX5521fRNUfGQZiFqZfl6Fw,1725
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+ stjames-0.0.112.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ stjames-0.0.112.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.112.dist-info/RECORD,,