ampsci
High-precision calculations for one- and two-valence atomic systems
Getting started

Getting the code

  • The code is available on GitHub: github.com/benroberts999/ampsci.
  • It's recommended to use git to grab the code, since then you can most easily pull updates (which happen regularly). This is already installed on most linux distributions, and comes with homebrew on mac, but may need to be installed, e.g.:
sudo apt install git
git clone git@github.com:benroberts999/ampsci.git
  • Or, if you don't have them set up:
git clone https://github.com/benroberts999/ampsci.git
  • With this, you can regularly pull any updates using pull (remember to re-comile!):
git pull
  • Alternatively, you may just download the source code ampsci.zip [not recommended]

Quick-start: compiling ampsci

The following simple method should work for most cases. More detailed compilation instructions/options are provided: Compilation Details

  • Easiest method to quickly get running is to use provided shell script install-dependencies.sh, which installs the required packages/compilers
    • This might not work on all systems, meaning a manual setup will be required.
    • If on linux, you will need sudo privileges to run install-dependencies.sh
    • On Mac - the easiest method is to use homebrew https://brew.sh/ to install the required packages (install-dependencies.sh will do this for you)
./install-dependencies.sh
  • Alternatively, directly install the packages. E.g., on Ubuntu:
sudo apt install g++ liblapack-dev libblas-dev libgsl-dev make
  • Or on Mac (once homebrew is installed):
brew install gcc gsl
  • Then, run configure.sh which will set up the Makefile
./configure.sh
make
  • These scripts will setup the Makefile and compile ampsci. After these have run, they do not need to be run again. You can re-compile ampsci after this using the makefil simply by running make from the command line. You will need to re-run make if you make make any changes to the code, or pull changes down from GitHub:
make
  • The provided file Makefile has some basic compilation options. It's currently set up to work on most linux systems; you may need to change a few options for others (see detailed Compilation Details)
  • After that, you can run the first example input file:
cp ./doc/examples/ampsci.in ./
./ampsci ampsci.in

Documentation

  • The documentation is provided on this website
  • A pdf with detailed physics descriptions of the methods is also provided: ampsci.pdf
  • If you want, you can build the html and pdf documentaion locally using the Makefile:
    • This requires doxygen for the html docs (apt install doxygen), and pdflatex for the pdf docs.
make docs

See also