GULP

GULP#

This memo discusses the steps to download, install, and use GULP on Carya.

Navigate to the GULP download page by visiting this link.
Input your university issued email (e.g. CougarNet email) to request for GULP.
After submitting your email, you should receive an email containing a .tgz file. Download this file to your local device.
Now, log into your Carya account. There, create a new directory named gulp in the below location:
```
/project/wen/<your_username>
```
If you have not created this before, you can achieve this by using the command:
```
$ mkdir gulp
```
Next, transfer the .tgz file you downloaded from your local device to the newly created gulp directory on Carya using
```
$ scp </local/path/gulp.tgz> <your_username>@carya.rcdc.uh.edu:/project/wen/<your_username>
```
Once you have the .tgz file in the correct location, use this command to load python and conda.
```
$ module load python
```
Then create a new environment named gulp_env by executing:
```
$ conda create -n gulp_env
```
After creating the environment, activate it by entering:
```
$ conda activate gulp_env
```
Now, install the Scalapack package to your active Conda environment by typing:
```
$ conda install -c conda-forge scalapack
```
With Scalapack installed, extract the contents of the .tgz file by using the command:
```
$ tar -xvf <tgz file name>
```
Navigate to the Src directory in the extracted gulp-6.1.2 folder by typing:
```
$ cd gulp-6.1.2/Src
```
In this directory, compile the required files using gfortran with the command:
```
$ ./mkgulp_old_gfortran
```
To run GULP you will have to execute the gulp file in Src directory by doing
```
$ /project/wen/<your_username>/gulp-6.1.2/Src/gulp
```

This requires the typing of the full path to the gulp executable, which is cumbersome. To avoid this, you can edit ~/.bashrc to append the path to the directory of the executable to the PATH variable or create an alias there. After this, you will be able to directly use gulp anywhere.