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cfour NEB bug #507

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cfour NEB bug #507

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30 changes: 29 additions & 1 deletion ash/interfaces/interface_CFour.py
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Original file line number Diff line number Diff line change
Expand Up @@ -151,7 +151,16 @@ def __init__(self, cfourdir=None, printlevel=2, cfouroptions=None, numcores=1,
except shutil.SameFileError:
pass


#Storing absolute path of staged GENBAS file and caching ECPDATA contents in memory.
#Necessary because some job-types (e.g. NEB via Knarr, Singlepoint_parallel) change into
#subdirectories (image_N, worker dirs) before calling run(). The run-method will
#restore these files in the current working directory if they are missing there.
#Note: ECPDATA must be cached in memory since cleanup() (called below) deletes the file.
self.genbas_path = os.path.abspath('GENBAS') if os.path.isfile('GENBAS') else None
self.ecpdata_content = None
if os.path.isfile('ECPDATA'):
with open('ECPDATA') as ecpfile:
self.ecpdata_content = ecpfile.read()

#Clean-up of possible old Cfour files before beginning
#TODO: Skip cleanup of chosen files?
Expand Down Expand Up @@ -321,6 +330,25 @@ def run(self, current_coords=None, current_MM_coords=None, MMcharges=None, qm_el
print("no current_coords")
ashexit()

#Making sure GENBAS (and ECPDATA if available) is present in current working directory.
#Jobs like NEB (Knarr) and Singlepoint_parallel change into subdirectories (image_N, worker dirs)
#where the basis files staged by __init__ are not present, causing xcfour to crash.
if self.genbas_path is not None and not os.path.isfile("GENBAS"):
if os.path.isfile(self.genbas_path):
print(f"No GENBAS file found in current directory. Copying GENBAS from: {self.genbas_path}")
shutil.copyfile(self.genbas_path, "GENBAS")
if self.ecpdata_content is not None and not os.path.isfile("ECPDATA"):
with open("ECPDATA", "w") as ecpfile:
ecpfile.write(self.ecpdata_content)

#Resetting EXTERN_POT for this run unless pointcharges are used (QM/MM job).
#Energy-only runs with PROP active set self.EXTERN_POT='ON' (dummy-pcharges trick to prevent
#reorientation), which is sticky on the object. A subsequent gradient run in a fresh directory
#(e.g. NEB image dirs) would then require a pcharges file that does not exist there,
#crashing CFour (mkvmol.f: End of file reading pcharges).
if PC is not True:
self.EXTERN_POT='OFF'

if self.DBOC is True:
DBOC=True

Expand Down
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