IPKM/mdevaluate
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merge into: IPKM:mdeval_dev
Branches Tags
IPKM:main IPKM:fix/tetrahedral_order_pbc IPKM:refactor_logging IPKM:fix_nondeterministic_checksum IPKM:mdeval_dev
...
pull from: IPKM:fix/tetrahedral_order_pbc
Branches Tags
IPKM:fix/tetrahedral_order_pbc IPKM:refactor_logging IPKM:main IPKM:fix_nondeterministic_checksum IPKM:mdeval_dev

3 Commits
mdeval_dev ... fix/tetrah

Author SHA1 Message Date
robrobo
4047db209c using pbc_diff now in tetrahedral_order parameter calculation, since reference positions will not be periodic images in the default use case 2025-07-11 20:59:30 +02:00
Robin Horstmann
90bd90a608 Merge pull request 'Added some ordering to checksums from FunctionType since these could depending on input fail to be deterministic' (#2) from fix_nondeterministic_checksum into main 
Reviewed-on: #2
 2025-06-16 18:45:48 +00:00
robrobo
67d3e70a66 Added some ordering to checksums from FunctionType since these could depending on input fail to be deterministic 2025-06-16 20:09:50 +02:00
2 changed files with 7 additions and 5 deletions
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4
src/mdevaluate/checksum.py
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@ -73,7 +73,9 @@ def checksum(*args, csum=None):
elif isinstance(arg, FunctionType): elif isinstance(arg, FunctionType):
csum.update(strip_comments(inspect.getsource(arg)).encode()) csum.update(strip_comments(inspect.getsource(arg)).encode())
c = inspect.getclosurevars(arg) c = inspect.getclosurevars(arg)
for v in {**c.nonlocals, **c.globals}.values(): merged = {**c.nonlocals, **c.globals}
for key in sorted(merged): # deterministic ordering
v = merged[key]
if v is not arg: if v is not arg:
checksum(v, csum=csum) checksum(v, csum=csum)
elif isinstance(arg, functools.partial): elif isinstance(arg, functools.partial):

8
src/mdevaluate/distribution.py
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@ -182,10 +182,10 @@ def tetrahedral_order(
) )
# Connection vectors # Connection vectors
neighbors_1 -= atoms neighbors_1 = pbc_diff(neighbors_1, atoms, box=atoms.box)
neighbors_2 -= atoms neighbors_2 = pbc_diff(neighbors_2, atoms, box=atoms.box)
neighbors_3 -= atoms neighbors_3 = pbc_diff(neighbors_3, atoms, box=atoms.box)
neighbors_4 -= atoms neighbors_4 = pbc_diff(neighbors_4, atoms, box=atoms.box)
# Normed Connection vectors # Normed Connection vectors
neighbors_1 /= np.linalg.norm(neighbors_1, axis=-1).reshape(-1, 1) neighbors_1 /= np.linalg.norm(neighbors_1, axis=-1).reshape(-1, 1)