This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2DIR, 2DES, 2DSFG, and F-2DES).
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relative filepaths in inputfile are unintuitive #32
Describe the bug
When specifying the (seemingly) correct path for my hamiltonian and dipole files in the input file, they cannot be found. Reason: instead of the paths being relative to the location of the input file, they are relative to the place the input file is called from.
To Reproduce
Steps to reproduce the behavior:
make a folder named 'calc' to run the calculation in. Here, create a (slurm) script file, and a subfolder named 'input'.
inside 'input', put the 'inputNISE' file, and the required hamiltonian/dipole files. In the inputNISE file, place the names of the required files, without a further path.
realize that if the slurm script file were to live in the 'input' folder (and would be submitted/called from here), this setup would work.
go back to the 'calc' folder, and in the script file, call the NISE program, and supply it the 'input/inputNISE' file.
Submit the calculation. You will get the error 'Hamiltonian file not found'
Expected behavior
Filepaths relative to the input file would work. Or, at least, an explanation of how paths should be supplied should be specified in the manual.
Describe the bug When specifying the (seemingly) correct path for my hamiltonian and dipole files in the input file, they cannot be found. Reason: instead of the paths being relative to the location of the input file, they are relative to the place the input file is called from.
To Reproduce Steps to reproduce the behavior:
Expected behavior Filepaths relative to the input file would work. Or, at least, an explanation of how paths should be supplied should be specified in the manual.