httk Installation Instructions¶
If you are somewhat familiar with the command line in Linux, Unix, MacOSX
or cygwin, you do not need the step-by-step instructions below. All you
have to do is download the archive, uncompress it in a directory of
your choosing, and configure your environment in your environment init file (.bashrc or .cshrc) either by inserting
source /path/to/.../httk/setup.shell or by inserting instructions that adds the
httk/bin directory to your
PATH environment variable, and the
httk directory to your
PYTHONPATH environment variable.
That is all that is needed. As your first test, you can try to run
Examples/0_import_httk/0_import_httk.py. (Please be aware that the first time you run this command it can be rather slow, since python is creating
*.pyc files for all httk modules.)
- The latest download information for httk is found at
Linux / Unix / Mac OSX¶
Step-by-step instructions for installation¶
Run the following in a terminal:
mkdir -p ~/bin/python cd ~/bin/python curl http://httk.openmaterialsdb.se/downloads/httk-latest.tgz tar -zxf httk-latest.tgz rm -f httk-latest.tgz
The archive extaction (tar -zxf) will have created a subdirectory
named after the actual version of httk that you downloaded. Check this with the command
ls. Lets say you see
then do the following:
ln -f -s httk-1.0.0 httk-latest source ~/bin/python/httk-latest/setup.shell
If you add the very last line to your
.cshrc, httk will work in all new terminals you open. (Or alternatively, just add
~/bin/python/httk-latest/bin/ to your
PATH environment variable, and
~/bin/python/httk-latest to your PYTHONPATH environment varibale.) If you cannot figure out how to do this on your system, you will have to re-run
source ~/bin/python/httk-latest/setup.shell every time you want to use httk.
You can now start using httk. There is no further compiling, etc. required.
As your first test, you can try to run:
This program simply loads the httk library and prints out its version, if everything works. Please be aware that the first time you run this command it can be rather slow, since python is creating
*.pyc files for all httk modules.
This assumes you have followed the step-by-step installation instructions above. To upgrade, first check what version you presently have with:
(look for the highest numbered httk-* directory)
Then do this:
mkdir -p ~/bin/python/upgrade cd ~/bin/python/upgrade rm -f httk-latest.tgz wget http://httk.openmaterialsdb.se/downloads/httk-latest.tgz tar -zxf httk-latest.tgz
Use ‘ls’ to check that the new version you downloaded and uncompressed is actually newer. If it is newer (lets say 1.0.1):
cp ../httk-latest/httk.cfg httk-1.0.1/httk.cfg mv httk-1.0.1 .. ln -f -s httk-1.0.1 ../httk-latest
This concludes the upgrade.
These instructions are going to be expanded in the future. For now, what you need to do is download cygwin and when aksed what software to install, include
After cygwin is installed, start a cygwin terminal and follow the instructions under Linux above.
httk.cfg file in the httk directory to configure paths to
other software that you want to use from httk. For programs (e.g.,
isotropy) you want the path to point at the executable. For python
libraries, you want the path setting to point at the directory you
would include in
PYTHONPATH, i.e., a directory that typically contains
a subdirectory with the name of the package.
Note: if you don’t have certain software, don’t worry, just leave the line blank. If you have some libraries installed in the system (e.g. ‘import ase’ works), then you can also leave the lines blank. If you want to make sure not to use system libraries, set allow_system_libs=no (this is useful if you are forced to work on a machine with too old versions installed in the system)
Now, please check out the various resources mentioned in :doc:`index` and look at the Tutorial/ and/or Examples/ programs.