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README.md

CANDO

Computer Aided Nanostructure Design and Optimization

Cando is a computational chemistry environment for building and designing functional molecules and materials.

Building Cando

Cando needs Clasp and Clasp has dependencies that need to be installed first. Cando has a few more dependencies. Advanced use of Cando needs AmberTools18 - I assume that anyone downloading Cando is familiar with Amber and Ambertools18.

  1. Clone Clasp using:
git clone https://github.com/clasp-developers/clasp.git
  1. Enter the clasp directory and add Cando to Clasp:
cd clasp
./waf add_cando
  1. Configure Cando with the installation directory. We use /opt/clasp for example. (Note 1)
./waf configure --prefix=/opt/clasp
  1. Build and install Cando.
./waf build_cboehm install_cboehm
  1. Run Cando or run the leap emulator.
setenv AMBERHOME=/path/to/amber

/opt/clasp/bin/cando

/opt/clasp/bin/cleap

Updating Cando and Clasp

Both Clasp and Cando are evolving - if you want the latest versions you need to update them both.

  1. Change directory into the top Clasp directory and pull Clasp updates. I'm assuming you are using the master branch.
git pull origin master
  1. Update Cando.
(cd extensions/cando && git pull origin master)
  1. Build and install everything.
./waf build_cboehm

Note 1. Clasp can be configured by copying the wscript.config.template to wscript.config and editing it. The most important option is the LLVM_CONFIG_BINARY - it is the path to the llvm-config executable for llvm6. Once clasp has that it can find the rest of llvm. On macOS and Linux you must download llvm6 using homebrew or some other package manager. Clasp uses a lot of advanced features of the llvm library.

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