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Update for qe v7.2 #444

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merged 2 commits into from
Apr 3, 2023
Merged

Update for qe v7.2 #444

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cd077da
Update for qe v7.2
pee8379 Apr 2, 2023
b437977
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Apr 2, 2023
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5 changes: 3 additions & 2 deletions dpdata/qe/scf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -107,9 +107,10 @@ def get_energy(lines):
return energy


def get_force(lines):
def get_force(lines, natoms):
blk = get_block(lines, "Forces acting on atoms", skip=1)
ret = []
blk = blk[0 : sum(natoms)]
for ii in blk:
ret.append([float(jj) for jj in ii.split("=")[1].split()])
ret = np.array(ret)
Expand Down Expand Up @@ -146,7 +147,7 @@ def get_frame(fname):
cell = get_cell(inlines)
atom_names, natoms, types, coords = get_coords(inlines, cell)
energy = get_energy(outlines)
force = get_force(outlines)
force = get_force(outlines, natoms)
stress = get_stress(outlines) * np.linalg.det(cell)
return (
atom_names,
Expand Down