Dear All,
I have noticed that the atomate is assumes that it is being installed on a supercomputer cluster as default. Is it possible if I could install it on a local machine?
As I want to use it and get familiar with it. I would also like to mention that the machine has all the prerequisites installed on it.
Regards,
Ghadiyali Mohammed Kader
Hi,
You can install and run atomate locally, but most of the workflows in atomate involve execution of VASP. If you are using one of those workflows, you will also need to have VASP installed locally.
Atomate also includes some tests that “fake” run VASP, i.e., has a pre-defined list of output files for a pre-defined list of input files, used for testing purposes. The tests basically execute an entire workflow from top to bottom, but just replaces any VASP calls with this “fake” framework. You can certainly run those tests and try to get a sense of the code that way, but it will only work for the specific materials and calculations defined in the tests.
Best,
Anubhav
On Thursday, July 20, 2017 at 12:46:57 AM UTC-7, Mohammed Kader Ghadiyali wrote:
Dear All,
I have noticed that the atomate is assumes that it is being installed on
a supercomputer cluster as default. Is it possible if I could install it
on a local machine?As I want to use it and get familiar with it. I would also like to
mention that the machine has all the prerequisites installed on it.Regards,
Ghadiyali Mohammed Kader
If you are following along with the instructions, the only thing you would have to change explicitly is the command to run VASP in parallel (or not) depending on what MPI program you have locally, if any.
Then, because you are not running through a queue (I presume), instead of launching jobs to a queue with
qlaunch rapidfire
``
you would launch jobs with
rlaunch rapidfire
``
this is all covered in more detail in the Fireworks documentation.
On Thursday, July 20, 2017 at 11:54:30 AM UTC-4, Anubhav Jain wrote:
Hi,
You can install and run atomate locally, but most of the workflows in atomate involve execution of VASP. If you are using one of those workflows, you will also need to have VASP installed locally.
Atomate also includes some tests that “fake” run VASP, i.e., has a pre-defined list of output files for a pre-defined list of input files, used for testing purposes. The tests basically execute an entire workflow from top to bottom, but just replaces any VASP calls with this “fake” framework. You can certainly run those tests and try to get a sense of the code that way, but it will only work for the specific materials and calculations defined in the tests.
Best,
Anubhav
On Thursday, July 20, 2017 at 12:46:57 AM UTC-7, Mohammed Kader Ghadiyali wrote:
Dear All,
I have noticed that the atomate is assumes that it is being installed on
a supercomputer cluster as default. Is it possible if I could install it
on a local machine?As I want to use it and get familiar with it. I would also like to
mention that the machine has all the prerequisites installed on it.Regards,
Ghadiyali Mohammed Kader