Getting Started
Obtaining the code
LLNL Employees:
Please see the special Bitbucket instructions
GitHub Users:
Please see the special Github instructions
Compiling and running the code
As described above, the chimes_calculator comprises library tools for evaluating ChIMES interactions. However, the repository contains several usage examples (see, e.g. ChIMES Calculator and ChIMES Calculator Serial Interface examples.). These examples can be compiled by navigating to a given example sub directory (e.g. chimes FF/examples/cpp/) and typing make.
Alternatively, the entire software suite can be compiled at once using CMake, via the install script - note that C++, C, and Fortran compilers are all required to use the this approach.
If your environment is correctly configured, you can simply execute ./install.sh.
If you are on a HPC using module files, you may need to load them first. Module files are already configured for a handful of HPC - inspect the contents of modfiles to see if
yours is listed. If it is (e.g., LLNL-LC.mod), execute export hosttype=LLNL-LC; ./install.sh to install. Otherwise, load the appropriate modules by hand before running the
install script.
Note
Consider submitting module files and corresponding install.sh changes as a PR, for your HPC!
, or executing the appropriate CMake commands by simply running ./install.sh from the base chimes_calculator directory. If the latter option is used, a list of generated executables/library files and their respective install locations can be found in the generated build/install_manifest.txt file. Note that C++, C, and Fortran compilers are all required to use the ./install.sh approach.
Sample ChIMES parameter and input files are provided in the serial_interface/tests/force_fields and serial_interface/tests/configurations directories, allowing compiled executables to be tested via, e.g.:
serial_interface/examples/cpp/chimescalc \
serial_interface/tests/force_fields/published_params.liqC.2b.cubic.txt \
serial_interface/tests/configurations/liqC.2.5gcc_6000K.OUTCAR_#000.xyz | tee my_test.log
For additional details on using, integrating, and compiling, and contributing, see: