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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Running with constraints doesn't work if constraints file given as file path #311

Open cassguff opened 3 weeks ago

cassguff commented 3 weeks ago

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?

pprcht commented 3 weeks ago

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.

cassguff commented 3 weeks ago

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.

— Reply to this email directly, view it on GitHub https://github.com/crest-lab/crest/issues/311#issuecomment-2155982368, or unsubscribe https://github.com/notifications/unsubscribe-auth/BB33FF3N2SELDDUSU3E6QMLZGLNFZAVCNFSM6AAAAABI7VO56OVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDCNJVHE4DEMZWHA . You are receiving this because you authored the thread.Message ID: @.***>