forked from pool/python-ase
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9 Commits
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26
2582.patch
26
2582.patch
@@ -1,26 +0,0 @@
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From 5e733253d9e791ed1568076ede93a983f27979f6 Mon Sep 17 00:00:00 2001
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From: "Adam J. Jackson" <a.j.jackson@physics.org>
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Date: Tue, 30 Nov 2021 09:51:47 +0000
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Subject: [PATCH] TST: Vibration slab test should check for movement in ANY
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direction
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It is possible for a perfectly good eigenvector to be zero in some
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Cartesian direction; this was encountered in #976 and appears to be
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architecture-dependent.
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---
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ase/test/vibrations/test_vib.py | 2 +-
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1 file changed, 1 insertion(+), 1 deletion(-)
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diff --git a/ase/test/vibrations/test_vib.py b/ase/test/vibrations/test_vib.py
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index fe28ff13e5..7786a47aec 100644
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--- a/ase/test/vibrations/test_vib.py
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+++ b/ase/test/vibrations/test_vib.py
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@@ -524,4 +524,4 @@ class TestSlab:
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assert_array_almost_equal(vibs.get_mode(i)[0], [0., 0., 0.])
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# The N atoms should have finite displacement
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- assert np.all(vibs.get_mode(i)[-2:, :])
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+ assert np.all(np.any(vibs.get_mode(i)[-2:, :], axis=1))
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--
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GitLab
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@@ -1,3 +0,0 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432
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size 2807134
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@@ -1,32 +0,0 @@
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Index: ase-3.22.1/ase/calculators/autodetect.py
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===================================================================
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--- ase-3.22.1.orig/ase/calculators/autodetect.py
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+++ ase-3.22.1/ase/calculators/autodetect.py
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@@ -45,11 +45,11 @@ def detect(name):
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return d
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if name in python_modules:
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- loader = importlib.find_loader(python_modules[name])
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- if loader is not None:
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+ spec = importlib.util.find_spec(python_modules[name])
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+ if spec is not None:
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d['type'] = 'python'
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d['module'] = python_modules[name]
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- d['path'] = loader.get_filename()
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+ d['path'] = spec.loader.get_filename()
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return d
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envvar = get_executable_env_var(name)
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Index: ase-3.22.1/ase/test/testsuite.py
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===================================================================
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--- ase-3.22.1.orig/ase/test/testsuite.py
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+++ ase-3.22.1/ase/test/testsuite.py
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@@ -53,7 +53,7 @@ def test(calculators=tuple(), jobs=0, ve
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def have_module(module):
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- return importlib.find_loader(module) is not None
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+ return importlib.util.find_spec(module) is not None
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MULTIPROCESSING_MAX_WORKERS = 32
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@@ -1,37 +0,0 @@
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From 3d4fff328ba9a06d9799563f357cfe5968f1f79c Mon Sep 17 00:00:00 2001
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From: Ask Hjorth Larsen <asklarsen@gmail.com>
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Date: Mon, 16 Jan 2023 16:41:15 +0100
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Subject: [PATCH] set window title in way that will not crash on matplotlib
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3.6+
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---
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ase/cli/band_structure.py | 6 ++++--
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1 file changed, 4 insertions(+), 2 deletions(-)
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diff --git a/ase/cli/band_structure.py b/ase/cli/band_structure.py
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index 303c64b88..603ad659a 100644
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--- a/ase/cli/band_structure.py
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+++ b/ase/cli/band_structure.py
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@@ -16,15 +16,17 @@ def read_band_structure(filename):
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def main(args, parser):
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import matplotlib.pyplot as plt
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+
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bs = read_band_structure(args.calculation)
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emin, emax = (float(e) for e in args.range)
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- fig = plt.gcf()
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- fig.canvas.set_window_title(args.calculation)
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+ fig = plt.figure(args.calculation)
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ax = fig.gca()
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+
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bs.plot(ax=ax,
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filename=args.output,
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emin=emin + bs.reference,
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emax=emax + bs.reference)
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+
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if args.output is None:
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plt.show()
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--
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GitLab
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