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Change the creation of frameworks (#40)
* Change the way that the framework is built * Update sql, sql_a, kgd, and hxl_a nets * Small fixes * Add FXT and FXT_A nets * Fix FXT_A net * Add FXT Framework creation * Remove FTX net * Update * Update * Update * Fix CONHNH2 connector * FIx PYTO core * FIX STAR1 * Fix save_cif function * Fix save_cif * Add an option to save the cif file on specific path * Correct the get_bond_atom function * Fix CHCN connector group * Fix NHNH2 to CHNNH2 * FIx CHNNH2 * Fix CHCN * Fix H6 and S4 Building block names * Fix the creation of CellBox * Change the Create_COF_json info text * Fix Create_COF_json * Update python version * Update README --------- Co-authored-by: Felipe Lopes de Oliveira <felipe.lopes.oliveira@ibm.com> Co-authored-by: lipelopesoliveira <lipelopesoliveira@github.com>
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{ | ||
"python.analysis.typeCheckingMode": "off" | ||
} |
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@@ -9,7 +9,7 @@ dependencies: | |
- pandas | ||
- panel | ||
- pip | ||
- python | ||
- python >= 3.10 | ||
- pymatgen | ||
- scipy | ||
- simplejson | ||
|
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@@ -3,3 +3,7 @@ numpy >= 1.6.3 | |
scipy >= 1.2 | ||
pymatgen >=2022.0.8 | ||
simplejson | ||
jupyter | ||
jupyterlab | ||
pandas | ||
tqdm |
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# opt pbepbe/6-311g/auto | ||
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{ | ||
"name": "methylhydrazine", | ||
"code": "NHNH2", | ||
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