From d6752570cf192ecc5957f0195befce54c2a62b2a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= <p.ruessmann@fz-juelich.de>
Date: Thu, 30 Sep 2021 14:26:29 +0200
Subject: [PATCH] Update tests.py for KKRnano to python3
---
source/KKRnano/regtests/tests.py | 31 ++++++++++++++++---------------
1 file changed, 16 insertions(+), 15 deletions(-)
diff --git a/source/KKRnano/regtests/tests.py b/source/KKRnano/regtests/tests.py
index 1181e5170..ede4da137 100755
--- a/source/KKRnano/regtests/tests.py
+++ b/source/KKRnano/regtests/tests.py
@@ -28,18 +28,18 @@ def run_it(cmd):
"""Run cmd, suppressing output. Returns output from stdout and exit code"""
start_time = time.time()
if verbose:
- print 'Run command "{0}"'.format(cmd)
+ print('Run command "{0}"'.format(cmd))
proc = subprocess.Popen(cmd, stdout=subprocess.PIPE, close_fds=True, preexec_fn=os.setsid, shell=True)
out, err = proc.communicate()
end_time = time.time()
tim = end_time - start_time
- return out, proc.returncode, tim
+ return out.decode('utf-8'), proc.returncode, tim
def get_energy(string):
try:
match = list(re.finditer(r"^.*TOTAL ENERGY in ryd. :(.*)$", string, re.M))[-1] # get last match only
except:
- print string
+ print(string)
raise ArgumentError
if match is not None:
return float(match.group(1))
@@ -49,14 +49,14 @@ def get_energy(string):
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
- print 'test dir:', TESTDIR
+ print("start KKR for", inputdir, "with lmax=",lmax, ", solver=",solver, ", nthreads=",nthreads, "nranks=",nranks)
+ print('test dir:', TESTDIR)
out, err, tim = run_it("./clearfiles.sh")
global ShowMD5
if ShowMD5:
out, err, tim = run_it("md5sum ./kkr.exe")
- print out
+ print(out)
ShowMD5 = False ## do not show again
for file in glob.glob(os.path.join(inputdir, '*')):
@@ -87,21 +87,22 @@ def KKRnano(inputdir, nranks=DEFAULT_nranks, nthreads=DEFAULT_nthreads, solver=D
mpirun = 'srun -n'
out, err, tim = run_it("OMP_STACKSIZE=80M OMP_NUM_THREADS={0} ".format(int(nthreads)) + mpirun + " {0} ./kkr.exe".format(int(nranks)))
if verbose:
- print 'out', out
- print 'err', err
- print 'tim', tim
+ print('out', out)
+ print('err', err)
+ print('tim', tim)
### grep the result
total_energy = get_energy(out)
- print "KKR for",inputdir," with lmax=",lmax," gives",total_energy,"Ryd",
+ msg = f"KKR for {inputdir} with lmax= {lmax} gives {total_energy} Ryd"
if solver != DEFAULT_solver:
- print ", solver=",solver,
+ msg += f", solver= {solver}"
if nthreads != DEFAULT_nthreads:
- print ", nthreads=",nthreads,
+ msg += f", nthreads= {nthreads}"
if nranks != DEFAULT_nranks:
- print ", nranks=",nranks,
+ msg += f", nranks= {nranks}"
if Lly != DEFAULT_Lly:
- print ", Lly=",Lly,
- print " in", tim," sec"
+ msg += f", Lly={Lly}"
+ msg += f" in {tim} sec"
+ print(msg)
out, err, tim = run_it("./clearfiles.sh")
return total_energy
--
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