From 028a7a765f9af4f32bbdc0a8495b6c85603ec85e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Wed, 18 Aug 2021 14:09:48 +0200
Subject: [PATCH] Prepare merge into kkrnano-chebyshev-tfQMRgpu branch
---
source/KKRnano/regtests/tests.py | 16 ++++++++--------
tests/gitlab-ci/build_kkrnano.yml | 1 +
tests/gitlab-ci/run_kkrnano.yml | 6 ++++++
3 files changed, 15 insertions(+), 8 deletions(-)
diff --git a/source/KKRnano/regtests/tests.py b/source/KKRnano/regtests/tests.py
index 6f686eef2..ed3544406 100755
--- a/source/KKRnano/regtests/tests.py
+++ b/source/KKRnano/regtests/tests.py
@@ -12,7 +12,7 @@ TESTDIR = os.getcwd() ### perform the calculation in the current working directo
DECIMALS = 6 ### 8=all digits, 6 should be enough
DEFAULT_lmax = 3
DEFAULT_nranks = 1
-DEFAULT_nthreads = 2
+DEFAULT_nthreads = 4
direct = 4 ##
iterative = 3 ##
DEFAULT_solver = iterative
@@ -117,18 +117,18 @@ class Test_copper(unittest.TestCase):
for r in range(0, AllMPIs*2+1): # nranks=[1, 2, 4]
self.assertAlmostEqual(KKRnano("Cu4", solver=direct, nranks=2**r), Etot, DECIMALS)
if HighLmax:
- self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=4), -13219.716163, DECIMALS)
- self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=5), -13219.6016203, DECIMALS) # about 30 seconds
- self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=6), -13219.5603038, DECIMALS) # about 60 seconds
+ self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=4, nranks=4), -13219.716163, DECIMALS)
+ self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=5, nranks=4), -13219.6016203, DECIMALS) # about 30 seconds
+ self.assertAlmostEqual(KKRnano("Cu4", solver=direct, lmax=6, nranks=4), -13219.5603038, DECIMALS) # about 60 seconds
# total time ~1.6min
def test_Cu1_lmax(self):
"""Test with high lmax. Works only with -heap-arrays on ifort, 1 Cu atoms in the FCC unit cell"""
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct), -3308.14107181, DECIMALS) # about 2 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, nranks=1), -3308.14107181, DECIMALS) # about 2 seconds
if HighLmax:
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=4), -3308.26072261, DECIMALS) # about 4 seconds
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=5), -3308.22046659, DECIMALS) # about 8 seconds
- self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=6), -3308.15010032, DECIMALS) # about 16 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=4, nranks=1), -3308.26072261, DECIMALS) # about 4 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=5, nranks=1), -3308.22046659, DECIMALS) # about 8 seconds
+ self.assertAlmostEqual(KKRnano("Cu1", solver=direct, lmax=6, nranks=1), -3308.15010032, DECIMALS) # about 16 seconds
# total time ~1min
class Test_semiconductors(unittest.TestCase):
diff --git a/tests/gitlab-ci/build_kkrnano.yml b/tests/gitlab-ci/build_kkrnano.yml
index 7fd23ee20..93c488f1c 100644
--- a/tests/gitlab-ci/build_kkrnano.yml
+++ b/tests/gitlab-ci/build_kkrnano.yml
@@ -18,3 +18,4 @@ build_kkrnano:intel:hybrid:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
diff --git a/tests/gitlab-ci/run_kkrnano.yml b/tests/gitlab-ci/run_kkrnano.yml
index 9cd698a64..5036bddea 100644
--- a/tests/gitlab-ci/run_kkrnano.yml
+++ b/tests/gitlab-ci/run_kkrnano.yml
@@ -19,6 +19,7 @@ run_kkrnano:intel:Cu1:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
run_kkrnano:intel:Cu4:
stage: run_kkrnano
@@ -39,6 +40,7 @@ run_kkrnano:intel:Cu4:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
run_kkrnano:intel:GaN:
stage: run_kkrnano
@@ -59,6 +61,7 @@ run_kkrnano:intel:GaN:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
run_kkrnano:intel:Si:
stage: run_kkrnano
@@ -79,6 +82,7 @@ run_kkrnano:intel:Si:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
run_kkrnano:intel:ZnO:
stage: run_kkrnano
@@ -99,6 +103,7 @@ run_kkrnano:intel:ZnO:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
run_kkrnano:intel:MnGeB20:
stage: run_kkrnano
@@ -119,3 +124,4 @@ run_kkrnano:intel:MnGeB20:
- master
- develop
- kkrnano-activate-tests
+ - kkrnano-chebyshev-tfQMRgpu
--
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