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Merge branch 'release-1.3.5'
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tzok committed Feb 8, 2022
2 parents df0d228 + ff92bd6 commit 65ad18b
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Showing 3 changed files with 5 additions and 4 deletions.
2 changes: 1 addition & 1 deletion setup.cfg
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Expand Up @@ -8,7 +8,7 @@ long_description = file: README.md
long_description_content_type = text/markdown
url = https://github.com/tzok/eltetrado
project_urls =
Bug Tracket = https://github.com/tzok/eltetrado/issues
Bug Tracker = https://github.com/tzok/eltetrado/issues
classifiers =
Development Status :: 5 - Production/Stable
Environment :: Console
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2 changes: 1 addition & 1 deletion src/eltetrado/compute/VERSION
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@@ -1 +1 @@
1.3.4
1.3.5
5 changes: 3 additions & 2 deletions src/eltetrado/compute/analysis.py
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Expand Up @@ -747,7 +747,7 @@ def find_tetrads(self, no_reorder=False):
tetrads.add(Tetrad(i, j, k, l, self.pairs, no_reorder))

# build graph of tetrads
while True:
while tetrads:
graph = {t: [] for t in tetrads}
for (ti, tj) in itertools.combinations(tetrads, 2):
if not ti.is_disjoint(tj):
Expand Down Expand Up @@ -1176,7 +1176,8 @@ def center_of_mass(atoms):
return numpy.array((sum(xs) / len(coords), sum(ys) / len(coords), sum(zs) / len(coords)))


def eltetrado(dssr: Dict, structure3d: Structure3D, strict: bool, no_reorder: bool, stacking_mismatch: int) -> Analysis:
def eltetrado(dssr: Dict, structure3d: Optional[Structure3D], strict: bool, no_reorder: bool,
stacking_mismatch: int) -> Analysis:
if 'pairs' not in dssr:
return Analysis({}, None)

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