Skip to content

feat(qe): support ibrav 4-14 and derived cells in convert_celldm and PW/CP readers #1060

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

Open
guhou-hvi wants to merge 2 commits into
base: master
Choose a base branch
from
Open

feat(qe): support ibrav 4-14 and derived cells in convert_celldm and PW/CP readers #1060

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
cd5073f
fix(qe): support ibrav 4-14 in convert_celldm and PW/CP readers
guhou-hvi Sep 19, 2026
a7a0099
fix(qe): validate celldm parameters per ibrav in convert_celldm
guhou-hvi Sep 19, 2026
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
19 changes: 5 additions & 14 deletions dpdata/formats/qe/scf.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,10 @@
from dpdata.utils import open_file

from .traj import (
convert_celldm,
kbar2evperang3,
load_celldm,
resolve_celldm,
ry2ev,
)
from .traj import (
Expand Down Expand Up @@ -64,21 +67,9 @@ def get_cell(lines):
for ii in blk:
ret.append([float(jj) for jj in ii.split()[0:3]])
ret = np.array(ret)
elif ibrav == 1:
a = None
for iline in lines:
line = iline.replace("=", " ").replace(",", "").split()
if len(line) >= 2 and "a" == line[0]:
# print("line = ", line)
a = float(line[1])
if len(line) >= 2 and "celldm(1)" == line[0]:
a = float(line[1]) * bohr2ang
# print("a = ", a)
if not a:
raise RuntimeError("parameter 'a' or 'celldm(1)' cannot be found.")
ret = np.array([[a, 0.0, 0.0], [0.0, a, 0.0], [0.0, 0.0, a]])
else:
raise RuntimeError("ibrav > 1 not supported yet.")
celldm = resolve_celldm(lines, ibrav, load_celldm(lines))
ret = convert_celldm(ibrav, celldm) * bohr2ang
return ret


Expand Down
Loading