Recent changes to Installation

Installation modified by Felix Plasser

Felix Plasser — Fri, 16 Apr 2021 09:55:19 -0000

--- v28
+++ v29
@@ -65,6 +65,7 @@
 ~~~~

 ## Testing
+### Bash script
 Use the theo_test.bash utility to test you installation:

 ~~~~
@@ -81,6 +82,15 @@

 ================================================
 ~~~~
+
+### pytest
+The tests can also be invoked with pytest. In the `EXAMPLES` directory run
+
+~~~text
+pytest -v && cat pytest.out
+~~~
+
+If a test fails, run `pytest -s` to get more detailed information.

 ## Installation on Windows 7
 (by Dr. Siddheshwar Chopra)

Installation modified by Felix Plasser

Felix Plasser — Thu, 02 Apr 2020 15:32:08 -0000

--- v27
+++ v28
@@ -50,6 +50,8 @@

 The `numpy` and `matplotlib` packages are usually readily available with the standard installation tools, e.g. apt-get, yum etc. Alternatively, they may be downloaded from the URLs specified. If no integrated installation is performed, then it is necessary to add these libraries to the PYTHONPATH (see above).

+For the installation of `orbkit` use the dedicated [TheoDORE fork on github](https://github.com/felixplasser/orbkit) and follow the installation instructions given there.
+
 *Note*: the [cclib](http://cclib.github.io/) package is distributed as part of TheoDORE (starting in Version 1.3) and no separate installation step is necessary.

 ### Using anaconda

Installation modified by Felix Plasser

Felix Plasser — Mon, 23 Sep 2019 13:28:10 -0000

--- v26
+++ v27
@@ -44,7 +44,7 @@

 * [python3-matplotlib](http://matplotlib.sourceforge.net/) (optional) - for plotting of graphs

-* [python3-openbabel](http://openbabel.org/wiki/Python) (optional) - for extended file-parsing capabilities of molecular structure files
+* [python-openbabel](http://openbabel.org/wiki/Python) (optional) - for extended file-parsing capabilities of molecular structure files

 * [ORBKIT](http://orbkit.github.io/) (optional) - for creating cube files of densities

Installation modified by Felix Plasser

Felix Plasser — Tue, 13 Aug 2019 19:13:12 -0000

--- v25
+++ v26
@@ -34,6 +34,8 @@

 ## Python3
 Starting with TheoDORE 2.0, the suggested python version is python 3.5 but TheoDORE is also compatible with python 2.7.14 .
+
+*Note*: Due to the switch to python3 it is necessary that all external packages are available under python3.

 ## External packages
 Four external packages are used by TheoDORE:

Installation modified by Felix Plasser

Felix Plasser — Wed, 08 May 2019 17:46:31 -0000

--- v24
+++ v25
@@ -33,7 +33,7 @@
 Alternatively, a csh script setpaths.csh is provided.

 ## Python3
-Starting with TheoDORE 2.0, the suggested python version is python3.5 but TheoDORE is also compatible with python2.7.14 .
+Starting with TheoDORE 2.0, the suggested python version is python 3.5 but TheoDORE is also compatible with python 2.7.14 .

 ## External packages
 Four external packages are used by TheoDORE:
@@ -48,16 +48,17 @@

 The `numpy` and `matplotlib` packages are usually readily available with the standard installation tools, e.g. apt-get, yum etc. Alternatively, they may be downloaded from the URLs specified. If no integrated installation is performed, then it is necessary to add these libraries to the PYTHONPATH (see above).

-Alternatively, the packages can be installed with [conda](https://docs.conda.io) using the [continuum repo](https://repo.continuum.io/).
+*Note*: the [cclib](http://cclib.github.io/) package is distributed as part of TheoDORE (starting in Version 1.3) and no separate installation step is necessary.

-To install with `conda` use:
+### Using anaconda
+A straightforward and universal way of installing most of the required packages is through the use of Anaconda.
+
+First download the [anaconda distribution](https://www.anaconda.com/distribution/) and do the installation. Then run the commands:

 ~~~~
-conda install -c openbabel openbabel 
 conda install numpy matplotlib
+conda install -c openbabel openbabel
 ~~~~
-
-*Note*: the [cclib](http://cclib.github.io/) package is distributed as part of TheoDORE (starting in Version 1.3) and no separate installation step is necessary.

 ## Testing
 Use the theo_test.bash utility to test you installation:

Installation modified by Maximilian Menger

Maximilian Menger — Wed, 08 May 2019 17:25:07 -0000

--- v23
+++ v24
@@ -50,6 +50,13 @@

 Alternatively, the packages can be installed with [conda](https://docs.conda.io) using the [continuum repo](https://repo.continuum.io/).

+To install with `conda` use:
+
+~~~~
+conda install -c openbabel openbabel 
+conda install numpy matplotlib
+~~~~
+
 *Note*: the [cclib](http://cclib.github.io/) package is distributed as part of TheoDORE (starting in Version 1.3) and no separate installation step is necessary.

 ## Testing

Installation modified by Felix Plasser

Felix Plasser — Wed, 08 May 2019 14:59:57 -0000

--- v22
+++ v23
@@ -33,7 +33,7 @@
 Alternatively, a csh script setpaths.csh is provided.

 ## Python3
-Starting with TheoDORE 2.0, the suggested python version is python3.5 but most parts are still compatible with python2.7.
+Starting with TheoDORE 2.0, the suggested python version is python3.5 but TheoDORE is also compatible with python2.7.14 .

 ## External packages
 Four external packages are used by TheoDORE:

Installation modified by Felix Plasser

Felix Plasser — Wed, 08 May 2019 10:42:45 -0000

--- v21
+++ v22
@@ -48,7 +48,7 @@

 The `numpy` and `matplotlib` packages are usually readily available with the standard installation tools, e.g. apt-get, yum etc. Alternatively, they may be downloaded from the URLs specified. If no integrated installation is performed, then it is necessary to add these libraries to the PYTHONPATH (see above).

-Alternatively, the packages can be installed with [conda](https://docs.conda.io).
+Alternatively, the packages can be installed with [conda](https://docs.conda.io) using the [continuum repo](https://repo.continuum.io/).

 *Note*: the [cclib](http://cclib.github.io/) package is distributed as part of TheoDORE (starting in Version 1.3) and no separate installation step is necessary.

Installation modified by Felix Plasser

Felix Plasser — Wed, 08 May 2019 10:38:35 -0000

--- v20
+++ v21
@@ -46,7 +46,9 @@

 * [ORBKIT](http://orbkit.github.io/) (optional) - for creating cube files of densities

-numpy and matplotlib packages are usually readily available with the standard installation tools, e.g. apt-get, yum etc. Alternatively, they may be downloaded from the URLs specified. If no integrated installation is performed, then it is necessary to add these libraries to the PYTHONPATH (see above).
+The `numpy` and `matplotlib` packages are usually readily available with the standard installation tools, e.g. apt-get, yum etc. Alternatively, they may be downloaded from the URLs specified. If no integrated installation is performed, then it is necessary to add these libraries to the PYTHONPATH (see above).
+
+Alternatively, the packages can be installed with [conda](https://docs.conda.io).

 *Note*: the [cclib](http://cclib.github.io/) package is distributed as part of TheoDORE (starting in Version 1.3) and no separate installation step is necessary.

Installation modified by Felix Plasser

Felix Plasser — Wed, 08 May 2019 10:30:02 -0000

--- v19
+++ v20
@@ -21,6 +21,9 @@
 export PYTHONPATH=$THEODIR:$PYTHONPATH
 ~~~~

+
+**Note:** `PYTHONPATH` no longer points to the `lib` directory starting in TheoDORE_2.0.
+
 Copy the above lines into your .bashrc file or run:

 ~~~~
@@ -29,7 +32,7 @@

 Alternatively, a csh script setpaths.csh is provided.

-## Python
+## Python3
 Starting with TheoDORE 2.0, the suggested python version is python3.5 but most parts are still compatible with python2.7.

 ## External packages
@@ -52,7 +55,7 @@

 ~~~~
 theo_test.bash [<module>]
-  available modules: standard, all, cclib
+  available modules: standard, all, openbabel, cclib, adf, noadf
 ~~~~

 Ideally the test routines should finish with the following lines:
</module>