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add patch for GPAW-22.8.0 with 2022a toolchain to make test tolerance a bit less strict #17618

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Merged
branfosj merged 1 commit into from
Mar 29, 2023
Merged

add patch for GPAW-22.8.0 with 2022a toolchain to make test tolerance a bit less strict #17618

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53 changes: 53 additions & 0 deletions easybuild/easyconfigs/g/GPAW/GPAW-22.8.0-Test-too-strict-for-EasyBuild.patch
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Original file line number Diff line number Diff line change
@@ -0,0 +1,53 @@
From 79eb7a47726f7e0f644d0b9bddf3840b227a2f73 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jens=20J=C3=B8rgen=20Mortensen?= <[email protected]>
Date: Wed, 21 Sep 2022 12:10:16 +0200
Subject: [PATCH] Test too strict for EasyBuild intel/2020b toolchain

---
gpaw/test/gllb/test_variants.py | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/gpaw/test/gllb/test_variants.py b/gpaw/test/gllb/test_variants.py
index 0b9ede0..8a51261 100644
--- a/gpaw/test/gllb/test_variants.py
+++ b/gpaw/test/gllb/test_variants.py
@@ -1,8 +1,8 @@
-import pytest
import numpy as np
+import pytest
from ase.build import bulk
-from gpaw.test import gen
from gpaw import GPAW
+from gpaw.test import gen


def run(xc):
@@ -19,7 +19,7 @@ def run(xc):
xc=xc,
convergence={'density': 1e-5},
kpts={'size': (1, 1, 1), 'gamma': True},
- txt='{}.out'.format(xc))
+ txt=f'{xc}.out')
atoms.calc = calc
atoms.get_potential_energy()
eig_n = calc.get_eigenvalues(kpt=0)
@@ -35,7 +35,7 @@ def test_wrappers(xc, in_tmp_dir, add_cwd_to_setup_paths):
# Check values against regular xc
ref_eig_n = run({'GLLBLDA': 'LDA', 'GLLBPBE': 'PBE'}[xc])
assert np.allclose(eig_n, ref_eig_n, rtol=0, atol=1e-8), \
- "{} error = {}".format(xc, np.max(np.abs(eig_n - ref_eig_n)))
+ f'{xc} error = {np.max(np.abs(eig_n - ref_eig_n))}'


refs = {'GLLB':
@@ -70,5 +70,5 @@ refs = {'GLLB':
def test_eigenvalues(xc, in_tmp_dir, add_cwd_to_setup_paths):
eig_n = run(xc)
ref_eig_n = refs[xc]
- assert np.allclose(eig_n, ref_eig_n, rtol=0, atol=5e-6), \
- "{} error = {}".format(xc, np.max(np.abs(eig_n - ref_eig_n)))
+ assert np.allclose(eig_n, ref_eig_n, rtol=0, atol=2e-5), \
+ f'{xc} error = {np.max(np.abs(eig_n - ref_eig_n))}'
--
1.8.3.1

11 changes: 7 additions & 4 deletions easybuild/easyconfigs/g/GPAW/GPAW-22.8.0-foss-2022a.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -16,12 +16,15 @@ sources = [SOURCELOWER_TAR_GZ]
patches = [
('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
('GPAW-22.8.0-Remove-MPI-compiler-hack.patch', 0),
('GPAW-22.8.0-Test-too-strict-for-EasyBuild.patch', 1),
]
checksums = [
'311eae8cb046f720e77e2e955042758c6e66d37c1fcbaf5d35e2834294a4ed6c', # gpaw-22.8.0.tar.gz
# GPAW-20.1.0-Add-Easybuild-configuration-files.patch
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15',
'44ca47fefb1bd409bae7da0a2f35125571dc927dc98f7cbca948ce86d25aa77e', # GPAW-22.8.0-Remove-MPI-compiler-hack.patch
{'gpaw-22.8.0.tar.gz': '311eae8cb046f720e77e2e955042758c6e66d37c1fcbaf5d35e2834294a4ed6c'},
{'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
{'GPAW-22.8.0-Remove-MPI-compiler-hack.patch': '44ca47fefb1bd409bae7da0a2f35125571dc927dc98f7cbca948ce86d25aa77e'},
{'GPAW-22.8.0-Test-too-strict-for-EasyBuild.patch':
'207d98ab3b390330f832a77edf5e436b9ec46610add6c0487acaa63b2aa489a1'},
]

dependencies = [
Expand Down
11 changes: 7 additions & 4 deletions easybuild/easyconfigs/g/GPAW/GPAW-22.8.0-intel-2022a.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -16,12 +16,15 @@ sources = [SOURCELOWER_TAR_GZ]
patches = [
('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
('GPAW-22.8.0-Remove-MPI-compiler-hack.patch', 0),
('GPAW-22.8.0-Test-too-strict-for-EasyBuild.patch', 1),
]
checksums = [
'311eae8cb046f720e77e2e955042758c6e66d37c1fcbaf5d35e2834294a4ed6c', # gpaw-22.8.0.tar.gz
# GPAW-20.1.0-Add-Easybuild-configuration-files.patch
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15',
'44ca47fefb1bd409bae7da0a2f35125571dc927dc98f7cbca948ce86d25aa77e', # GPAW-22.8.0-Remove-MPI-compiler-hack.patch
{'gpaw-22.8.0.tar.gz': '311eae8cb046f720e77e2e955042758c6e66d37c1fcbaf5d35e2834294a4ed6c'},
{'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
{'GPAW-22.8.0-Remove-MPI-compiler-hack.patch': '44ca47fefb1bd409bae7da0a2f35125571dc927dc98f7cbca948ce86d25aa77e'},
{'GPAW-22.8.0-Test-too-strict-for-EasyBuild.patch':
'207d98ab3b390330f832a77edf5e436b9ec46610add6c0487acaa63b2aa489a1'},
]

dependencies = [
Expand Down