chemREACT / REACT

Development of a GUI for setting up and analysing DFT reaction (free) energies.
GNU General Public License v3.0
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cluster model: file not found #32

Closed benteb closed 2 years ago

benteb commented 2 years ago

When clicking Export model after cluster preparation:

/Users/bba029/prorac/DFT/lpr_cluster.pdb Traceback (most recent call last): File "/Users/bba029/bin/REACT/mods/ThreadWorkers.py", line 55, in run result = self.fn(*self.args, **self.kwargs) File "/Users/bba029/bin/REACT/REACT.py", line 380, in thread_add_files self.states[self.state_index].add_file(file) File "/Users/bba029/bin/REACT/mods/State.py", line 30, in add_file self.files[filepath] = self.file_typesfiletype File "/Users/bba029/bin/REACT/mods/MoleculeFile.py", line 189, in init self._atoms = self.read_pdb(filepath) File "/Users/bba029/bin/REACT/mods/MoleculeFile.py", line 197, in read_pdb with open(filepath, "r") as pdb: FileNotFoundError: [Errno 2] No such file or directory: '/Users/bba029/prorac/DFT/lpr_cluster.pdb'

/Users/bba029/prorac/DFT/lpr_cluster.pdb is the new file created in cluster model. Seems REACT looks for the file before saving the file?

isaksengeir commented 2 years ago

@bente this issue is now fixed. Implemented a new signal that listens for file written from pymol before trying to import.