Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Allow hcp 4-axes indices as well #390

Merged
merged 5 commits into from
Oct 22, 2021
Merged

Allow hcp 4-axes indices as well #390

Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
97d7d0f
Allow hcp 4-axes indices as well
pmrv Oct 12, 2021
754e840
Update atomsk.py
prince-mathews Oct 12, 2021
bc731a0
Update docstring
pmrv Oct 14, 2021
eec82a2
Convert axes to str from int
pmrv Oct 14, 2021
6dbd30c
Use correct syntax for orient flag
pmrv Oct 14, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 4 additions & 4 deletions pyiron_atomistics/atomistics/structure/factories/atomsk.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -52,9 +52,9 @@ def create(cls, lattice, a, *species, c=None, hkl=None):
a_and_c = str(a) if c is None else f"{a} {c}"
line = f"--create {lattice} {a_and_c} {' '.join(species)}"
if hkl is not None:
if np.asarray(hkl).shape != (3, 3):
raise ValueError(f"hkl must have shape 3x3 if provided, not {hkl}!")
line += f" orient {' '.join(hkl[0])} {' '.join(hkl[1])} {' '.join(hkl[2])}"
if np.asarray(hkl).shape not in ( (3, 3), (3, 4) ):
raise ValueError(f"hkl must have shape 3x3 or 3x4 if provided, not {hkl}!")
line += "orient" + " ".join("[" + "".join(map(str, a)) + "]" for a in hkl)
# TODO: check len(species) etc. with the document list of supported phases
self._options.append(line)
return self
Expand Down Expand Up @@ -178,7 +178,7 @@ def create(self, lattice, a, *species, c=None, hkl=None):
*species (list of str): chemical short symbols for the type of atoms to create, length depends on lattice
type
c (float, optional): third lattice parameter, only necessary for some lattice types
hkl (array of int, (3,3)): three hkl vectors giving the crystallographic axes that should point along the x,
hkl (array of int, (3,3) or (3,4)): three hkl vectors giving the crystallographic axes that should point along the x,
y, z directions

Returns:
Expand Down