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Bfgs stability #182

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Merged
spraharsh merged 2 commits into from
Oct 11, 2026
Merged

Bfgs stability #182

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d68dcfd
wrapper test
spraharsh Oct 11, 2026
9f65def
fix conf
spraharsh Oct 11, 2026
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11 changes: 1 addition & 10 deletions doc/conf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -298,16 +298,7 @@ def linkcode_resolve(domain, info):

fn = relpath(fn, start=dirname(pele.__file__))

# pele doesn't really have versions, so just return the master branch
return "http://github.com/martiniani-lab/pele/blob/master/pele/{}{}".format(
return "https://github.com/pele-python/pele/blob/main/pele/{}{}".format(
fn,
linespec,
)


# if False:# or 'dev' in pele.version:
# return "http://github.com/martiniani-lab/pele/blob/master/numpy/%s%s" % (
# fn, linespec)
# else:
# return "http://github.com/martiniani-lab/pele/blob/v%s/numpy/%s%s" % (
# pele.version, fn, linespec)
5 changes: 4 additions & 1 deletion pele/optimize/tests/test_wrappers.py
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Expand Up @@ -164,7 +164,10 @@ def test_lbfgs_scipy(self):
self.check_attributes(res)

def test_bfgs_scipy(self):
res = _quench.bfgs_scipy(self.x0, self.pot, tol=1e-6)
# Praharsh: Note that a tol<1e-6 leads to energy decrements
# that reach the 64 bit floating point limit
# This messes up the line search at the end.
res = _quench.bfgs_scipy(self.x0, self.pot, tol=1e-5)
print("bfgs res", res)
self.assertTrue(res.success)
self.assertAlmostEqual(self.E, res.energy, 4)
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