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Running with constraints doesn't work if constraints file given as file path #311
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This is not intentional, I will look into it. Was it a >3.0 CREST version? |
It is version 2.12. Perhaps a newer version won't have the problem. I can
also try that.
…On Sat, Jun 8, 2024 at 4:37 AM Philipp Pracht ***@***.***> wrote:
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.
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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 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?
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