Read bond types from CIF file. - #76

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lipelopesoliveira wants to merge 17 commits into

peteboyd:masterfrom

lipelopesoliveira:master

Commits on Apr 22, 2025

Dump the optimized structure after minimization of relax as a "data.optimized" file.
lipelopesoliveira
committed
f9cb05a
Add the `bond_types_from_cif` option to read the bond types from CIF and not reassign then.
lipelopesoliveira
committed
519eec0
Set bond_types_from_cif to False when no bonds are reported in CIF file
lipelopesoliveira
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2916177
Refactor from_CIF function parameters for clarity
lipelopesoliveira
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76832f7
Finishes the implementation of `ase_from_CIF` method to read the cif file with ASE library
lipelopesoliveira
committed
7e10c60
Fix typo in variable name for distance checking in MolecularGraph initialization
lipelopesoliveira
committed
5b0427d

Commits on Jan 13, 2026

Commits on Jan 19, 2026

Add minimal energy change parameter for optimization convergence
lipelopesoliveira
committed
b463ff2

Commits on Feb 3, 2026

Remove space on division for compatibility with older versions
lipelopesoliveira
committed
e3913fa

Commits on Jul 29, 2026

Enhance UFF4MOF force field calculations and update METALS list
lipelopesoliveira
committed
514748b

Commits on Jul 30, 2026

Commits on Aug 4, 2026

Increase the maximum distance in the movements during the optimization
lipelopesoliveira
committed
58f6bb7