def pre_run(files_in, set_dirs):
# Create run list
run_list = []
# Get environment settings
s = pwscf_settings.load()
cache = None
if ('pwscf_cache' in s):
cache = s['pwscf_cache']
pwscf_scratch = None
if ('pwscf_scratch' in s):
pwscf_scratch = s['pwscf_scratch']
pwscf_pp = None
if ('pwscf_cache' in s):
pwscf_pp = s['pwscf_pp']
for file_path in files_in:
file_name = pwscf_exec.file_name_only(file_path)
path = pwscf_exec.file_path_only(file_path)
pw_in = pwscf_input()
pw_in.load(file_path)
pw_in.set_dirs(pwscf_scratch, pwscf_pp)
pw_in.save()
sig = pw_in.signature()
cache_file = None
use_cache = False
if (cache is not None):
cache_file_in = cache + "/" + sig + ".in"
cache_file_out = cache + "/" + sig + ".out"
use_cache = True
if (not os.path.exists(cache_file_in)):
use_cache = False
if (not os.path.exists(cache_file_out)):
use_cache = False
cmd = 'mpirun -n ' + s['proc_count'] + ' ' + s[
'pwscf_bin'] + ' -i ' + file_path + ' > ' + path + '/' + file_name + '.out'
run_list.append({
'file_name': file_name,
'path': path,
'file_path_in': file_path,
'file_path_out': path + '/' + file_name + '.out',
'hash': sig,
'use_cache': use_cache,
'cache_in': cache_file_in,
'cache_out': cache_file_out,
'cmd': cmd,
'cache_used': False,
})
# return
return run_list
def run_pwscf_list(run_list, log, allow_cache, run=True):
# Get environment settings
s = pwscf_settings.load()
cache = None
if('pwscf_cache' in s):
cache = s['pwscf_cache']
list_out = []
for i in range(len(run_list)):
run_file = run_list[i]
# Use cache?
use_cache = run_file['use_cache']
# Recheck for cache
if(cache is not None):
if(os.path.exists(run_file['cache_in']) and os.path.exists(run_file['cache_out'])):
use_cache = True
if(use_cache and allow_cache):
run_list[i]['cache_used'] = True
copyfile(run_file['cache_out'], run_file['file_path_out'])
list_out.append({"file": run_file['file_path_out'], "status": "complete",})
if(log is not None):
log.add("##START PWSCF##")
log.add("PWscf Run")
log.add(run_file['cmd'])
log.add("Cache used")
log.add("##END PWSCF##")
log.add("")
else:
# Run
if(run):
os.system(run_file['cmd'])
pwo = pwscf_output(run_file['file_path_out'])
if(pwo.get_job_done()):
copyfile(run_file['file_path_in'], run_file['cache_in'])
copyfile(run_file['file_path_out'], run_file['cache_out'])
list_out.append({"file": run_file['file_path_out'], "status": "complete",})
else:
list_out.append({"file": run_file['file_path_out'], "status": "failed",})
if(log is not None):
log.add("##START PWSCF##")
log.add("PWscf Run")
log.add(run_file['cmd'])
if(pwo.get_job_done()):
log.add("Run successful")
log.add("##END PWSCF##")
log.add("")
return log, list_out, run_list
def pre_run(files_in, set_dirs):
# Create run list
run_list = []
# Get environment settings
s = pwscf_settings.load()
cache = None
if ('pwscf_cache' in s):
cache = s['pwscf_cache']
pwscf_scratch = None
if ('pwscf_scratch' in s):
pwscf_scratch = s['pwscf_scratch']
pwscf_pp = None
if ('pwscf_cache' in s):
pwscf_pp = s['pwscf_pp']
for file_path in files_in:
file_name = pwscf_exec.file_name_only(file_path)
path = pwscf_exec.file_path_only(file_path)
pw_in = pwscf_input()
pw_in.load(file_path)
pw_in.set_dirs(pwscf_scratch, pwscf_pp)
pw_in.save()
sig = pw_in.signature()
cache_file = None
use_cache = False
if (cache is not None):
cache_file_in = cache + "/" + sig + ".in"
cache_file_out = cache + "/" + sig + ".out"
use_cache = True
if (not os.path.exists(cache_file_in)):
use_cache = False
if (not os.path.exists(cache_file_out)):
use_cache = False
script = False
bin = False
if (s['pwscf_script'] != '' and os.path.isfile(s['pwscf_script'])):
script = True
if (s['pwscf_bin'] != '' and os.path.isfile(s['pwscf_bin'])):
bin = True
if (script):
print("Using PW Script")
print(s['pwscf_script'])
cmd = s['pwscf_script'] + ' ' + str(
s['proc_count']
) + ' ' + file_path + ' ' + path + '/' + file_name + '.out'
elif (bin):
print("Using PW Bin")
print(s['pwscf_bin'])
cmd = 'mpirun -n ' + s['proc_count'] + ' ' + s[
'pwscf_bin'] + ' -i ' + file_path + ' > ' + path + '/' + file_name + '.out'
else:
print(
"================================================================="
)
print("Error: exiting")
print("Please specify either:")
print(
"PWSCF_SCRIPT e.g. export PWSCF_SCRIPT=/opt/qe/bin/pw.sh"
)
print(
"PWSCF_BIN e.g. export PWSCF_SCRIPT=/opt/qe/bin/pw.x"
)
print(
"================================================================="
)
exit()
# cmd = 'mpirun -n ' + s['proc_count'] + ' ' + s['pwscf_bin'] + ' -i ' + file_path + ' > ' + path + '/' + file_name + '.out'
#else:
# cmd = s['pwscf_script'] + ' ' + s['proc_count'] + ' ' + file_path + ' ' + path + '/' + file_name + '.out'
run_list.append({
'file_name': file_name,
'path': path,
'file_path_in': file_path,
'file_path_out': path + '/' + file_name + '.out',
'hash': sig,
'use_cache': use_cache,
'cache_in': cache_file_in,
'cache_out': cache_file_out,
'cmd': cmd,
'cache_used': False,
})
# return
return run_list