coflandscaper

Cof landscaper package.

Functions

ab_half_diagonal_from_cif	Compute half the $a+b$ diagonal length and angle from a CIF.
calculator_settings_for_head	Map a MACE head name to fixed calculator settings.
default_shift_from_cif	Compute the default slip length and angle for AB stacking.
extract_atoms	Extract fractional atom sites from a CIF atom loop block.
find_last_occurrence	Return the index of the last occurrence of a keyword.
get_mode_folders	Return output folders for the selected stacking mode(s).
guess_symbol	Guess a chemical symbol from a CIF-like raw token.
list_cifs	List CIF files in a folder.
parse_atom_lines	Parse atom symbols and XYZ coordinates from a line block.
parse_cell	Parse unit-cell lengths and angles from CIF text.
parse_xyz_from_atom_line	Parse XYZ coordinates from a CIF atom line.
parse_z_L_from_stem	Parse _z and _L tags from a structure stem.
pick_lower_left_pair_from_lines	Pick the lower‑left atom pair from consecutive atom lines.
wrap01	Wrap a value into [0, 1).

Classes

AnalyzeStacking
BuildCOF2D	Construct a single-layer 2D COF from node/linker inputs.
ChangeIld	Generate ILD variations by rescaling the layer separation along $z$.
CreateMatrix	Create an ILD×ILS matrix of stacking variants for a fixed COF layer.
Crystal	Base class for converting CIF structures into CRYSTAL .d12 inputs.
CrystalOpt	CRYSTAL geometry-optimization input/output utilities.
CrystalSP	CRYSTAL single-point input and output parser utilities.
IlsIncl	Generate inclined ILS structures by tilting the $c$ vector.
IlsSerr	Generate serrated ILS structures by shifting the top layer in a bilayer.
Landscape	Generate potential energy landscape plots from single-point CSV data.
Mace	Base helper for constructing MACE calculators with normalized settings.
MaceOpt	Optimize CIF structures with MACE and optional z-axis constraints.
MaceSP	Evaluate single-point energies for CIF structures using MACE.
PXRD	Simulate PXRD patterns from optimized CIFs and create stacked plots.
SelectCofs	Select CIFs for downstream optimization based on ILD/ILS pairs.
Supercell	Build a supercell $atimes btimes c$ from each input unit cell.
VisualizeCOF	Visualize optimized COF structures with py3Dmol.