forked from pool/python-ase
Compare commits
9 Commits
| Author | SHA256 | Date | |
|---|---|---|---|
| 13002fe010 | |||
| 9b69aab4f5 | |||
| 9afc9e5bca | |||
| f796f3924a | |||
| a46cba3a70 | |||
| e2d6e7c796 | |||
| 14244c3c32 | |||
| a1da14fe03 | |||
| 93e988faee |
26
2582.patch
26
2582.patch
@@ -1,26 +0,0 @@
|
||||
From 5e733253d9e791ed1568076ede93a983f27979f6 Mon Sep 17 00:00:00 2001
|
||||
From: "Adam J. Jackson" <a.j.jackson@physics.org>
|
||||
Date: Tue, 30 Nov 2021 09:51:47 +0000
|
||||
Subject: [PATCH] TST: Vibration slab test should check for movement in ANY
|
||||
direction
|
||||
|
||||
It is possible for a perfectly good eigenvector to be zero in some
|
||||
Cartesian direction; this was encountered in #976 and appears to be
|
||||
architecture-dependent.
|
||||
---
|
||||
ase/test/vibrations/test_vib.py | 2 +-
|
||||
1 file changed, 1 insertion(+), 1 deletion(-)
|
||||
|
||||
diff --git a/ase/test/vibrations/test_vib.py b/ase/test/vibrations/test_vib.py
|
||||
index fe28ff13e5..7786a47aec 100644
|
||||
--- a/ase/test/vibrations/test_vib.py
|
||||
+++ b/ase/test/vibrations/test_vib.py
|
||||
@@ -524,4 +524,4 @@ class TestSlab:
|
||||
assert_array_almost_equal(vibs.get_mode(i)[0], [0., 0., 0.])
|
||||
|
||||
# The N atoms should have finite displacement
|
||||
- assert np.all(vibs.get_mode(i)[-2:, :])
|
||||
+ assert np.all(np.any(vibs.get_mode(i)[-2:, :], axis=1))
|
||||
--
|
||||
GitLab
|
||||
|
||||
@@ -1,3 +0,0 @@
|
||||
version https://git-lfs.github.com/spec/v1
|
||||
oid sha256:004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432
|
||||
size 2807134
|
||||
@@ -1,32 +0,0 @@
|
||||
Index: ase-3.22.1/ase/calculators/autodetect.py
|
||||
===================================================================
|
||||
--- ase-3.22.1.orig/ase/calculators/autodetect.py
|
||||
+++ ase-3.22.1/ase/calculators/autodetect.py
|
||||
@@ -45,11 +45,11 @@ def detect(name):
|
||||
return d
|
||||
|
||||
if name in python_modules:
|
||||
- loader = importlib.find_loader(python_modules[name])
|
||||
- if loader is not None:
|
||||
+ spec = importlib.util.find_spec(python_modules[name])
|
||||
+ if spec is not None:
|
||||
d['type'] = 'python'
|
||||
d['module'] = python_modules[name]
|
||||
- d['path'] = loader.get_filename()
|
||||
+ d['path'] = spec.loader.get_filename()
|
||||
return d
|
||||
|
||||
envvar = get_executable_env_var(name)
|
||||
Index: ase-3.22.1/ase/test/testsuite.py
|
||||
===================================================================
|
||||
--- ase-3.22.1.orig/ase/test/testsuite.py
|
||||
+++ ase-3.22.1/ase/test/testsuite.py
|
||||
@@ -53,7 +53,7 @@ def test(calculators=tuple(), jobs=0, ve
|
||||
|
||||
|
||||
def have_module(module):
|
||||
- return importlib.find_loader(module) is not None
|
||||
+ return importlib.util.find_spec(module) is not None
|
||||
|
||||
|
||||
MULTIPROCESSING_MAX_WORKERS = 32
|
||||
@@ -1,37 +0,0 @@
|
||||
From 3d4fff328ba9a06d9799563f357cfe5968f1f79c Mon Sep 17 00:00:00 2001
|
||||
From: Ask Hjorth Larsen <asklarsen@gmail.com>
|
||||
Date: Mon, 16 Jan 2023 16:41:15 +0100
|
||||
Subject: [PATCH] set window title in way that will not crash on matplotlib
|
||||
3.6+
|
||||
|
||||
---
|
||||
ase/cli/band_structure.py | 6 ++++--
|
||||
1 file changed, 4 insertions(+), 2 deletions(-)
|
||||
|
||||
diff --git a/ase/cli/band_structure.py b/ase/cli/band_structure.py
|
||||
index 303c64b88..603ad659a 100644
|
||||
--- a/ase/cli/band_structure.py
|
||||
+++ b/ase/cli/band_structure.py
|
||||
@@ -16,15 +16,17 @@ def read_band_structure(filename):
|
||||
|
||||
def main(args, parser):
|
||||
import matplotlib.pyplot as plt
|
||||
+
|
||||
bs = read_band_structure(args.calculation)
|
||||
emin, emax = (float(e) for e in args.range)
|
||||
- fig = plt.gcf()
|
||||
- fig.canvas.set_window_title(args.calculation)
|
||||
+ fig = plt.figure(args.calculation)
|
||||
ax = fig.gca()
|
||||
+
|
||||
bs.plot(ax=ax,
|
||||
filename=args.output,
|
||||
emin=emin + bs.reference,
|
||||
emax=emax + bs.reference)
|
||||
+
|
||||
if args.output is None:
|
||||
plt.show()
|
||||
|
||||
--
|
||||
GitLab
|
||||
|
||||
Reference in New Issue
Block a user