Getting Started
Obtaining the code
LLNL Employees:
Note that the ChIMES calculator is stored in a LLNL-hosted Bitbucket repository. The following steps must be completed to obtain/access:
Send an e-mail to lindsey11 titled “ChIMES Calculator BB Access Request” to be granted access.
If the code is being copied to the LC: Set up SSH RSA keys
Generate your keys. Use the default location and do not leave the pass-phrase blank.
Copy the contents of your key to the LLNL-hosted Bitbucket and add them to your account (accessible here).
Once access is granted and, if applicable, keys have been configured, the ChIMES calculator can be obtained three ways, described below:
Forking (recommended for developers/contributors)
Cloning
Downloading as an archive
Note
All contributions to the ChIMES calculator repository proceed through a fork/pull request mechanism
1. Forking
On the LLNL-hosted Bitbucket repository page, click the fork button (fourth button down from the top left, which looks like a two-prong trident). This will create a copy of chimes_calculator in your LLNL Bitbucket account. You can clone, edit, and commit to this repository as you see fit, and make any contributions to the original “parent” repository via the pull request mechanism. For additional details, see Contributing.
2. Cloning
On the LLNL-hosted Bitbucket repository page, click the clone button (first button from the top left, which looks like a monitor with an arrow). Copy the chimes_calculator repository URL that appears. In a terminal, navigate to the desired download location, an type: git clone <the full copied URL> .
2. Archive Download
On the LLNL-hosted Bitbucket repository page, click the three dots next to “master” under the heading “Source,” and select download from the drop down menu
External Researchers:
The ChIMES calculator is available on Github and can be obtained three ways, described below:
Forking (recommended for developers/contributors)
Cloning
Downloading as an archive
Note
All contributions to the ChIMES calculator repository proceed through a fork/pull request mechanism
Tip
For day-to-day use, we recommend using the most recent release branch. For developers, we recommend the develop branch. For additional details, see Releases and Contributing
1. Forking
On the Github repository page, click the fork button. This will create a copy of chimes_calculator in your Github account. You can clone, edit, and commit to this repository as you see fit, and make any contributions to the original “parent” repository via the pull request mechanism. For additional details, see Contributing.
2. Cloning
On the Github repository page, click the “code” button and select “clone”. Copy the chimes_calculator repository URL that appears. In a terminal, navigate to the desired download location, an type: git clone <the full copied URL> .
2. Archive Download
On the Github repository page, click the “code” button and select “Download zip”.
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, 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/CPP-interface \
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: