Return .in as an accepted geometry file type for generating force fields

[LauriKurki]

FHI-aims geometry input type *.in is no longer supported in e.g. ppafm-generate-ljff. Is it possible to add it back to the list of supported file types here? The function for reading that file type is still in the io.py file. Maybe @ondrejkrejci knows if it was removed on purpose or accidentally when the branches were merged.

ppafm/ppafm/io.py

Lines 357 to 388 in e12f67e

	def loadGeometry(fname=None,params=None):
	if(verbose>0): print("loadGeometry ", fname)
	if fname == None:
	raise ValueError("Please provide the name of the file with coordinates")
	if params == None:
	raise ValueError("Please provide the parameters dictionary here")
	is_xyz = fname.lower().endswith(".xyz")
	is_cube = fname.lower().endswith(".cube")
	is_xsf = fname.lower().endswith(".xsf")
	is_npy = fname.lower().endswith(".npy")
	if(is_xyz):
	xyzs, Zs, qs, comment = loadXYZ(fname)
	nDim = params['gridN'].copy()
	lvec = parseLvecASE(comment)
	if lvec is None:
	lvec = np.zeros((4,3))
	lvec[ 1,: ] = params['gridA'].copy()
	lvec[ 2,: ] = params['gridB'].copy()
	lvec[ 3,: ] = params['gridC'].copy()
	atoms = [list(Zs), list(xyzs[:, 0]), list(xyzs[:, 1]), list(xyzs[:, 2]), list(qs)]
	elif(is_cube):
	atoms = loadAtomsCUBE(fname)
	lvec = loadCellCUBE(fname)
	nDim = loadNCUBE(fname)
	elif(is_xsf):
	atoms, nDim, lvec = loadXSFGeom( fname)
	elif(is_npy):
	atoms, nDim, lvec = loadNPYGeom( fname) # under development
	#TODO: introduce a function which reads the geometry from the .npy file
	else:
	sys.exit("ERROR!!! Unknown format of geometry system. Supported formats are: .xyz, .cube, .xsf \n\n")
	return atoms,nDim,lvec

[mondracek]

Hi, I will do this soon as a part of solving issue #39.

[LauriKurki]

Okay, thanks! I missed the earlier discussion on this.

[mondracek]

It took some time but now, I believe, this issue has been resolved by #179