hitliaomq / elastic3rd Goto Github PK
View Code? Open in Web Editor NEWCalculate 3rd order elastic constant.
License: GNU General Public License v3.0
Calculate 3rd order elastic constant.
License: GNU General Public License v3.0
Hi,
While using your code, I noticed that in the glue.py file, in the following functions
def write_energyrun(RunStr):
'''
Write string to energyrun file
This function is used to write correct command for calling first principles code
Parameter
---------
RunStr: str
The string for run first principles code, e.g. 'mpirun -n 8 vasp_std'
Return
------
None
'''
EPath = os.path.dirname(file)
FileName = EPath + "\energyrun"
fopen = open(FileName, 'w')
fopen.write(RunStr)
fopen.close()
def run():
'''
Get the run string from energyrun file
Parameter
---------
None
Return
------
RunStr: str
The command calling first principles code.
'''
EPath = os.path.dirname(file)
FileName = EPath + "\energyrun"
fopen = open(FileName, 'r')
for eachline in fopen:
eachline = eachline.strip("\n")
RunStr = eachline.strip()
print(RunStr)
fopen.close()
return RunStr
The bold and italicized lines have a bug, the wrong slash is used, which leads to a file read error
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