Yambo via Docker: Difference between revisions
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If you you prefer to use sudo please remember to add the "sudo" command before all the commands below. | If you you prefer to use sudo please remember to add the "sudo" command before all the commands below. | ||
* | * Download the script file drun | ||
then give the file execute privileges: | then give the file execute privileges: | ||
chmod +x drun | chmod +x drun | ||
Move (or copy) this file in the directory where you want to use Yambo and use it as prefix of your Yambo calculation. | Move (or copy) this file in the directory where you want to use Yambo and use it as prefix of your Yambo calculation. | ||
First you have to initialize the environment needed by the container: | * First you have to initialize the environment needed by the container: | ||
./drun | ./drun -i | ||
this command will pull the container if not already done and will create a file named env.txt needed by the container to run Yambo. | this command will pull the container if not already done and will create a file named env.txt needed by the container to run Yambo. | ||
Now you can run yambo like in this example: | * Now you can run yambo like in this example: | ||
./drun | ./drun yambo -F yambo.in -J yambo.out | ||
If the yambo container is working correctly you should obtain: | If the yambo container is working correctly you should obtain: | ||
./drun | ./drun yambo | ||
yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf) | yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf) | ||
./drun | ./drun yambo -h | ||
should provide in output the help for yambo usage. | should provide in output the help for yambo usage. | ||
To delete the container images downloaded you can use this command: | * To delete the container images downloaded you can use this command: | ||
docker image rm <image_name> | docker image rm <image_name> | ||
Revision as of 16:13, 30 March 2022
An alternative to get the Yambo code is to install the Yambo container in your machine and this can be done in few steps:
- Install the docker platform (Linux or Mac). Follow the instruction in the docker website.
It is possible to run Docker by a normal user without the sudo privileges. In order to do that you have to add your username to the group "docker" (suggested on Linux!).
For Linux users:
sudo groupadd docker sudo usermod -aG docker $USER
For Mac users:
sudo dscl . create /Groups/docker sudo dseditgroup -o edit -a $USER -t user docker
Log out and log back in so that your group membership is re-evaluated.
If you you prefer to use sudo please remember to add the "sudo" command before all the commands below.
- Download the script file drun
then give the file execute privileges:
chmod +x drun
Move (or copy) this file in the directory where you want to use Yambo and use it as prefix of your Yambo calculation.
- First you have to initialize the environment needed by the container:
./drun -i
this command will pull the container if not already done and will create a file named env.txt needed by the container to run Yambo.
- Now you can run yambo like in this example:
./drun yambo -F yambo.in -J yambo.out
If the yambo container is working correctly you should obtain:
./drun yambo yambo: cannot access CORE database (SAVE/*db1 and/or SAVE/*wf)
./drun yambo -h
should provide in output the help for yambo usage.
- To delete the container images downloaded you can use this command:
docker image rm <image_name>
To remove all the stopped containers use this command:
docker system prune