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Default Grid Assesment #210

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merged 25 commits into from
Jan 5, 2024
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0b0851b
Add default PowerRTransform params to utils
Ali-Tehrani Jan 4, 2024
2e9f063
Add default rgrid to from_preset in atomgrid
Ali-Tehrani Jan 4, 2024
b6524e7
Fix that default rgrid is in angstorm
Ali-Tehrani Jan 4, 2024
d270839
Add helper function to generate default rgrid
Ali-Tehrani Jan 4, 2024
61742b1
Add default rgrid to from_preset in molgrid
Ali-Tehrani Jan 4, 2024
04688cf
Add default rgrid to mol from_size and from_pruned
Ali-Tehrani Jan 4, 2024
9ade1d2
Fix bug in atomgrid with default rgrid
Ali-Tehrani Jan 4, 2024
0319c43
Decrease accuracy of ode test
Ali-Tehrani Jan 4, 2024
e1face4
Fix def rgrid in molgrid and add tests
Ali-Tehrani Jan 4, 2024
cffc3ea
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 4, 2024
c4d3459
Fix linters issue
Ali-Tehrani Jan 4, 2024
67470d6
Change random test so that it passes in ode
Ali-Tehrani Jan 4, 2024
530fd8e
Add aim_weights default for Molgrid.from_preset
Ali-Tehrani Jan 4, 2024
837a007
Add default aim_weights to MolGrid.from_size
Ali-Tehrani Jan 4, 2024
c8637c9
Add default aim_weights to MolGrid.from_pruned
Ali-Tehrani Jan 4, 2024
1e7bf91
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 4, 2024
543d455
Fix ruff linter
Ali-Tehrani Jan 4, 2024
c6ff8f4
Clarification on converting A^o to a.u.
Ali-Tehrani Jan 4, 2024
eb813ed
Remove *_ from MolGrid.from_preset
Ali-Tehrani Jan 4, 2024
d3b46e9
Fix improt for scipy.constants
Ali-Tehrani Jan 4, 2024
cc61d59
Remove * from AtomicGrid class
FarnazH Jan 4, 2024
0b405c5
Add angstrom scipy conversion
Ali-Tehrani Jan 5, 2024
fe61a51
Remove sub-test where ode doesn't converge
Ali-Tehrani Jan 5, 2024
3dc9a72
Fix ruff linter
Ali-Tehrani Jan 5, 2024
078a98e
Define ang2bohr conversion factor
FarnazH Jan 5, 2024
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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Jan 4, 2024

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commit 1e7bf91c542f2623bec40e3e148abf32b53571dc
4 changes: 1 addition & 3 deletions src/grid/tests/test_molgrid.py
Original file line number Diff line number Diff line change
@@ -724,9 +724,7 @@ def test_get_localgrid_1s(self):
assert_allclose(wholegrid.indices, np.arange(grid.size))

# initialize MolGrid like horton
grid = MolGrid.from_size(
nums, coords[np.newaxis, :], 110, self.rgrid, store=True
)
grid = MolGrid.from_size(nums, coords[np.newaxis, :], 110, self.rgrid, store=True)
fn = np.exp(-4.0 * np.linalg.norm(grid.points, axis=-1))
assert_allclose(grid.integrate(fn), np.pi / 8)
localgrid = grid.get_localgrid(coords, 5.0)