code for ZStruct-2
ZStruct is a package for automated reaction discovery developed in C++.
For more information, check out the wiki page (somewhat out of date but hopefully still useful): https://github.com/ZimmermanGroup/ZStruct/wiki
Sample tutorial files can be found under the tutorial folder: https://github.com/ZimmermanGroup/ZStruct/tree/master/tutorial
First, clone this github repository.
Aug 2024: Attempting a more reproducible build with Pixi, a tool built on the conda ecosystem to manage both dependencies and configuration / installation workflows.
The pixi.toml file in this repository specifies the dependency package names as they appear on conda-forge and installation tasks. You can use pixi (simple installation instructions here) to install the dependencies and execute the build, or reference the pixi.toml and do something equivalent using your preferred tools.
With pixi, I built ZStruct by navigating into the ZStruct git repository and executing pixi run start which installs the dependencies, executes the Makefile, and if successful runs the built executable.
Notes: The build has succeeded in a github actions environment which is a freshly cloned linux virtual machine. On our computing cluster, I find that I either need to unload one of our default linux modules or clear the LD_LIBRARY_PATH with export LD_LIBRARY_PATH="". I assume this avoids a conflicting version of some dependency taking priority over the version installed for ZStruct.