From 248868b5163369c1ea46fbc4e37a447c8fcf8b53 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Tue, 28 Sep 2021 08:37:31 +0200
Subject: [PATCH] Activate Lloyd tests
---
source/KKRnano/regtests/tests.py | 15 +++++++++++----
1 file changed, 11 insertions(+), 4 deletions(-)
diff --git a/source/KKRnano/regtests/tests.py b/source/KKRnano/regtests/tests.py
index ed3544406..1181e5170 100755
--- a/source/KKRnano/regtests/tests.py
+++ b/source/KKRnano/regtests/tests.py
@@ -46,7 +46,7 @@ def get_energy(string):
else:
raise ArgumentError
-def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=DEFAULT_solver, lmax=DEFAULT_lmax, Lly=DEFAULT_Lly):
+def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=DEFAULT_solver, lmax=DEFAULT_lmax, Lly=DEFAULT_Lly, **kwargs):
"""Run KKR-calculation with input from 'inputdir' and returns the total energy"""
if verbose:
print "start KKR for", inputdir, "with lmax=",lmax, ", solver=",solver, ", nthreads=",nthreads, "nranks=",nranks
@@ -72,6 +72,11 @@ def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=D
with open("input.conf", "a") as myfile: ## append to file
myfile.write("LLY = {0}\n".format(int(Lly)))
+ # add other inputs
+ for key, val in kwargs.items():
+ with open("input.conf", "a") as myfile: ## append to file
+ myfile.write("{0} = {1}\n".format(key, val))
+
mpirun = ''
if MPIEXEC=='srun':
mpirun = 'srun -n 1 '
@@ -156,9 +161,11 @@ class Test_semiconductors(unittest.TestCase):
self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=2**r), Etot, DECIMALS)
### Lloyd formula
# broken because of error message "Lloyd's formula and num_local_atoms > 1 not supported."
-# Etot = -7405.74826372
-# self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=8, Lly=1), Etot, DECIMALS)
-# self.assertAlmostEqual(KKRnano("ZnO", nranks=8, Lly=1), Etot, DECIMALS)
+ # this seems to work only if we have one MPI rank per atom
+ # i.e. put "num_atom_procs = 8" into the input.conf
+ Etot = -7405.75215722
+ self.assertAlmostEqual(KKRnano("ZnO", solver=direct, nranks=8, Lly=1, num_atom_procs=8), Etot, DECIMALS)
+ self.assertAlmostEqual(KKRnano("ZnO", nranks=8, Lly=1, num_atom_procs=8), Etot, DECIMALS)
# total time ~1.5min
class Test_nocosocmaterials(unittest.TestCase):
--
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