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Running crest with a constraints file is working fine for me as long as the constraints file is located in the current directory. For example crest input.xyz --cinp constraints.inp. But if I instead give a file path for the constraints file (for example crest input.xyz --cinp file/constraints.inp, it finds the file and reads it fine initially, but when it gets to "Starting a trial MTD to test settings" it throws errors forrtl: No such file or directory
forrtl: severe (29): file not found, unit -207
Am I doing something wrong here? The input file can be a file path just like that and still work, but the constraints file cannot. Is this stated somewhere in the documentation?
The text was updated successfully, but these errors were encountered:
This is not intentional, I will look into it. Was it a >3.0 CREST version?
For now you could copy the constraints file into the working directory before starting the program, if that seems to work.
Running crest with a constraints file is working fine for me as long as the constraints file is located in the current directory. For example
crest input.xyz --cinp constraints.inp
. But if I instead give a file path for the constraints file (for examplecrest input.xyz --cinp file/constraints.inp
, it finds the file and reads it fine initially, but when it gets to "Starting a trial MTD to test settings" it throws errors forrtl: No such file or directoryforrtl: severe (29): file not found, unit -207
Am I doing something wrong here? The input file can be a file path just like that and still work, but the constraints file cannot. Is this stated somewhere in the documentation?
The text was updated successfully, but these errors were encountered: