Open ananvodo opened 6 years ago
Yup that error means exactly that: we haven't implemented parsing of data files if pair_style
isn't defined.
The usual way that we load LAMMPS files is via an input file that itself loads the data file.
See this example: https://github.com/shirtsgroup/InterMol/blob/master/intermol/tests/lammps/unit_tests/angle_permute-1_vacuum/angle_permute-1-data_vacuum.input#L14
Thanks for your response.
As a question, do you have some idea when it might be implemented?
Not clear. There is currently no financial support for InterMol, so we have no one on it. MolSSI may be developing a replacement, but that is currently slow.
Hello, I have similar issue with the attached single-simple molecule to convert lammps to gromacs; I would be so appreciated if you could give a try to see if the same issue would appear from your side.
MOL.input.txt MOL.lmp.txt mol.log.txt
Thanks
We are unlikely to implement new functionality in the next few months.
Dear Intermol users,
Have anyone had an opportunity to solve this problem yet?
Thanks
Hello
I am running convert.py using the following command:
python intermol/convert.py --lmp_in /to_directory/mont0_333_K_15_single_layer.data --gromacs --odir test_output
I have tried with python 2.7 and 3.6 and all of them give me the same error:
intermol.exceptions.UnimplementedSetting: ['pair_style', 'none'] has not yet been implemented in InterMol for LAMMPS.
Can anyone help me if this is a bug, error or it just has not been implemented (as it says)? When I run the test_all.py I do not have any problem (that means my intermol is well installed).
The link to my lammp_file.data is this: link
Thanks