From d68dcfd21f81baca8b9040629cf21b9e8abe1c93 Mon Sep 17 00:00:00 2001 From: Praharsh Suryadevara Date: Sun, 11 Oct 2026 13:50:23 -0500 Subject: [PATCH 1/2] wrapper test --- pele/optimize/tests/test_wrappers.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/pele/optimize/tests/test_wrappers.py b/pele/optimize/tests/test_wrappers.py index fe65cf77..e4f7dd3c 100644 --- a/pele/optimize/tests/test_wrappers.py +++ b/pele/optimize/tests/test_wrappers.py @@ -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) From 9f65defd6b998d1f50b6a132a02cfcd821ca4c45 Mon Sep 17 00:00:00 2001 From: Praharsh Suryadevara Date: Sun, 11 Oct 2026 13:59:52 -0500 Subject: [PATCH 2/2] fix conf --- doc/conf.py | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) diff --git a/doc/conf.py b/doc/conf.py index 979927c5..5f02b54e 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -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)