BispectrumCoefficients error

[materialsvirtuallab]

BispectrumCoefficients error

[JiQi535]

Hello, from the error message, the "lmp_exe" variable was having a NoneType. Would you please make sure you have a lammps executable in the path where your system has access to it in any location? The lammps executable should have a name of "lmp_serial" or "lmp_mpi" or "lmp_g++_serial" or "lmp_g++_mpich" or "lmp_intel_cpu_intelmpi".

[AyeshaUlde]

I have "lmp_mpi " and "lmp_serial" in the bin of the conda environment where I have installed maml and the required packages. The system has execute permissions for both the executables but when I run which("lmp_mpi") or which("lmp_serial"), no path is returned.

[JiQi535]

I have "lmp_mpi " and "lmp_serial" in the bin of the conda environment where I have installed maml and the required packages. The system has execute permissions for both the executables but when I run which("lmp_mpi") or which("lmp_serial"), no path is returned.

Can you double check that the "lmp_mpi" executable is added to a directory in your $PATH list? If so, which("lmp_mpi") should be able to find the full path of the executable. For example, which("g++") should return the path for g++ executable, and then you can copy the "lmp_mpi" to the same folder as g++ executable on your machine, which should solve this issue.

[JiQi535]

I have "lmp_mpi " and "lmp_serial" in the bin of the conda environment where I have installed maml and the required packages. The system has execute permissions for both the executables but when I run which("lmp_mpi") or which("lmp_serial"), no path is returned.

If necessary, you may refer to this post for $PATH and executables. https://askubuntu.com/questions/551990/what-does-path-mean

[AyeshaUlde]

I have "lmp_mpi " and "lmp_serial" in the bin of the conda environment where I have installed maml and the required packages. The system has execute permissions for both the executables but when I run which("lmp_mpi") or which("lmp_serial"), no path is returned.

Can you double check that the "lmp_mpi" executable is added to a directory in your $PATH list? If so, which("lmp_mpi") should be able to find the full path of the executable. For example, which("g++") should return the path for g++ executable, and then you can copy the "lmp_mpi" to the same folder as g++ executable on your machine, which should solve this issue.

That worked. Thank you!