Installation instructions
There are different ways to install the program.
We highly recommend the first one, which downloads an auto installer script (automekin.sh) that installs singularity and deploys AutoMeKin as a container.
Contents
Auto installer
1) Download AutoMeKin's auto installer script automekin.sh
2) Make the file executable:
chmod +x automekin.sh
3) Run the auto installer:
./automekin.sh
Note that depending on your Linux configuration, previous to run the autoinstaller you might need to change some parameters which will require admin or root privilege.
After that not admin or root privilege will be needed.
4) The auto installer will install singularity and run the singularity automekin.sif image. The container comes with all tools of AutoMeKin plus vim, gnuplot and molden which can be run from the container. AutoMeKin is installer in $AMK
Download singularity's image
This version has been packaged with singularity and the image can be obtained using:
singularity pull library://emartineznunez/default/automekin2020:872
Untar/unzip the tar.gz
2) Download the tarball from here
Once you have downloaded the source code, untar and unzip the file:
tar xvfz Amk-SOURCE-20XX.tar.gz
or clone the code from github:
2018 version:
git clone https://github.com/emartineznunez/AutoMeKin.git
2020 version:
git clone https://github.com/emartineznunez/AutoMeKin2020.git
Installing dependencies
Before installing amk for the first time, be aware that the following packages are needed:
- GNU Bash
- GNU bc
- Gnuplot
- GNU Fortran Compiler (gfortran)
- Zenity
You can install the missing ones manually, or you can use the scripts located in amk-SOURCE-20XX and called install-required-packages-distro.sh (where distro=ubuntu-16.4lts, centos7 or sl7), which will do the work for you.The ubuntu-16.4lts script installs all dependencies, but for the RHEL derivatives (centos7 and sl7) you have to install parallel separately, and you have two choices:
a) install-gnu-parallel-from-source.sh. This script installs parallel latest version from source thanks to Ole Tange (the author). Also it can fallback to a user private installation into $HOME/bin if you have not administrator permisions to install it globally.
b) install-gnu-parallel-from-epel.sh. Enables the EPEL repository and installs parallel from it.
The program employs python3 and the following python3 libraries are needed:
- ASE
- NetworkX
- NumPy
- SciPy
The program runs using two levels of theory: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL). So far, the only program interfaced with amk to perform the ab initio/DFT calculations is G09. Therefore, if you want to perform the HL calculations G09 should be installed and should run like in this example:
g09<inputfile>outputfile
These packages might also be useful to analyze the results:
- molden
Installation
Once the above packages are installed, either:
Go to AutoMeKin if you cloned it from github
cd AutoMeKin
or go to the amk-SOURCE-20XX folder, if you downloaded the tarball.
cd amk-SOURCE-20XX
In both cases, the process continues the same way. Now type:
./configure
This will install amk in $HOME/amk-20XX by default. If you want to install it in a different directory, type:
./configure --prefix=path_to_program
Finally, complete the installation:
make
make install
make clean
The last command (make clean
) is only necessary if you want to remove from the src directory the object files and executables created in the compilation process.
For convenience, and once “Environment Modules” has been installed, you should add the following line to your .bashrc file:
module use path_to_program/modules
where path_to_program is the path where you installed amk (e.g., $HOME/amk-20XX).
Running the test
To run the formic acid test example (explained in the tutorial ) for a few trajectories follow these steps:
1) Load the module:
module load amk/20XX
2) Run the script if amk has been installed in $HOME:
run_test.sh
or
run_test.sh --prefix=path_to_program
otherwise.
The results of each test will be gathered in a different directory.
If you want to run a subset of tests use the following:
run_test.sh --tests=FA, FAthermo
which will run FA and FAthermo tests only. These are the tests available in this version: assoc
,
rdiels_alder
, diels_alder
, FA_biasH2
, FA_biasH2O
, FA_bxde
, FA_singletraj
, FA
, FAthermo
,
FA_programopt
and vdW
.
The --prefix
and --tests
options can be used simultaneously.
Note that each each test takes from a few seconds to several minutes.
Older versions
Download the tarball for the 2018 version from here
And follow the instructions given above (tarball).
Github
AutoMekin is also on GitHub.
2018 version: 90px
2020 version: 90px
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