ACEsuit / mace
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coverage: 74.429% (+0.02%) from 74.405%
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Mask the stress of a graph with no periodic direction (#1684)

* Mask the stress of a graph with no periodic direction

matscipy cannot bin atoms along a non-periodic axis, so get_neighborhood
returns a padding box for a fully aperiodic system and the models divide
the strain derivative by that invented volume. The result is not a stress:
on a water molecule the energy and the virial are bit-identical at every
box size, while the reported value tracks 1/V exactly, from 3.1e-4 with
today's extent-based box to 4.9e-10 at L=1000.

Enlarging the cell therefore only dilutes the artifact, and #1533 shrank
the box for a reason: the old (max|pos|+1)*5*cutoff box blew PolarMACE's
k-space electrostatics into an OOM. Mask per graph on pbc.any() instead,
so a batch mixing molecules with crystals keeps the crystals' stress, as
does a slab that is periodic in two directions.

The masked graphs divide by one rather than by zero. Masking after the
division is not enough on its own, since a nan still routes back through
it on the backward pass. The existing abs(stress) < 1e10 clamp was doing
this job by accident and only for a fully degenerate cell; it stays as
the near-degenerate backstop.

pbc reaches the models through GraphContext, and is None under LAMMPS,
where the cell is always periodic and only the volume is checked. The
lookup is spelled with `in` because Batch implements __contains__ but
not .get, and EnergyDipolesMACE's callers pass a Batch.

* Pass pbc at PolarMACE's atomic stress call

PolarMACE already passed pbc into get_outputs, so its total stress was
masked, but its atomic stresses reach the same helper through a
function-local `import get_atomic_virials_stresses as _gav` and were left
on the default pbc=None. With that default only a degenerate cell is
dropped, so an aperiodic graph kept reporting the padding box per atom
while the total was zero, and the atomic stresses no longer summed to the
total.

The alias is why the first pass missed it: gre... (continued)

8959 of 12037 relevant lines covered (74.43%)

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Relevant lines Covered
12037 RELEVANT LINES 8959 COVERED LINES
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Source Files on develop

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Builds Branch Commit Type Ran Committer Via Coverage
33375143140 develop Mask the stress of a graph with no periodic direction (#1684) * Mask the stress of a graph with no periodic direction matscipy cannot bin atoms along a non-periodic axis, so get_neighborhood returns a padding box for a fully aperiodic system and... push web-flow github
74.43
33301854027 develop add 'dipole' to implemented properties of polarMACE calculator (#1700) Co-authored-by: Arn <demoora@mpip-mainz.mpg.de> push web-flow github
74.41
33245391977 develop add 'dipole' to implemented properties of polarMACE calculator (#1700) Co-authored-by: Arn <demoora@mpip-mainz.mpg.de> push web-flow github
74.41
33180980712 develop add 'dipole' to implemented properties of polarMACE calculator (#1700) Co-authored-by: Arn <demoora@mpip-mainz.mpg.de> push web-flow github
74.41
33075168246 develop add 'dipole' to implemented properties of polarMACE calculator (#1700) Co-authored-by: Arn <demoora@mpip-mainz.mpg.de> push web-flow github
74.41
32927316400 develop Upload code coverage to coveralls (#1631) * Upload coverage to coveralls * Add coverage to README * Update links * Address review on the Coveralls upload Point the README badge's link at develop, the branch the badge measures. Upload from th... push web-flow github
74.41
32805683821 develop Upload code coverage to coveralls (#1631) * Upload coverage to coveralls * Add coverage to README * Update links * Address review on the Coveralls upload Point the README badge's link at develop, the branch the badge measures. Upload from th... push web-flow github
74.41
32615802797 develop Upload code coverage to coveralls (#1631) * Upload coverage to coveralls * Add coverage to README * Update links * Address review on the Coveralls upload Point the README badge's link at develop, the branch the badge measures. Upload from th... push web-flow github
74.41
32549021169 develop Upload code coverage to coveralls (#1631) * Upload coverage to coveralls * Add coverage to README * Update links * Address review on the Coveralls upload Point the README badge's link at develop, the branch the badge measures. Upload from th... push web-flow github
74.41
31194820005 develop Merge d901e43b2 into 91df5a203 Pull #1631 web-flow github
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