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INSTALL_BIN.md

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CamCASP version 7.0

Alston Misquitta, Anthony Stone and Andreas Hesselmann

Instructions for obtaining and installing the CamCASP program

  1. CamCASP is now available from github.com. The recommended procedure is to change to a suitable directory and run the command, e.g.

    git clone [email protected]:ajmisquitta/camcasp-bin.git camcasp-7.0

    which will clone the code into a new camcasp-7.0 subdirectory.

    The binary files in x86-64/ifort/ and x86-64/gfortran/ are gzipped to reduce their size. Before proceeding, gunzip them using:

    cd camcasp-7.0

    gunzip x86-64/{ifort,gfortran}/*.gz

    Note that there are no binary files included for OSX.

  2. It is no longer necessary to apply for a licence to use CamCASP, but your use of the program is subject to the licence that is to be found in the LICENCE file in the CamCASP directory.

  3. Set the CAMCASP environment variable to point to the new CamCASP directory, for example by using (from the CamCASP base directory):

    export CAMCASP=$PWD

    though usually you will want to set this variable in your startup script, in which case replace $PWD with the output of this command; i.e., the full path to the CAMCASP base directory.

  4. Add the CAMCASP bin directory to your path, e.g. using

    export PATH=$CAMCASP/bin:$PATH

    Again, this is most conveniently done in your startup directory.

  5. CamCASP needs at least one of the SCF codes Dalton or NWChem or Psi4. For each of these that you wish to use, provide either a symbolic link dalton or nwchem or psi4 in the CamCASP/bin directory that points to the corresponding executable, or a shell script dalton.sh or nwchem.sh or psi4.sh that can be executed to invoke the program. There are example files CamCASP/bin/psi4.sh.example etc. that explain what is needed.

  6. Run the command

    setup.py

    (You will need Python, version 3.6 or later, for this and other CamCASP scripts.) This script will ask for information about the SCF codes that you have installed. It will also ask for information about the Orient program, which is needed for some CamCASP procedures. Orient is also available from gitlab.com; see http://gitlab/anthonyjs/orient/-/wikis/home for details.

    The setup.py script can be run again at any time, if for example you install another SCF program.

  7. Run the tests in the CamCASP/tests directory. See the README in that directory for details, or run

    run_tests.py --help

Once all this is done, you are ready to submit CamCASP jobs. See the User's Guide, in $CAMCASP/doc/users_guide.pdf, for full details. There are several examples in $CAMCASP/examples that you can use as tests of the program and as examples for your own calculations.

Installation from source:

Additional authorisation is required to download and use the source version. Consult Alton Misquitta, [email protected], for further information, and see INSTALL_SRC.md for installation details.