Hi Ujjwal,
nice work!
I am not sure about the python scripts, since the main idea is that the
user will only use the input file which is a plain text.
However, it is really we can have it on apothesis for someone that would
like to use it.
Yes please, go ahead and create the PR.
And yes please also start working on your proposal and when you have a
finished draft I can take a look and provide feedback.
Best regards,
Nikos
Στις 24/3/2023 7:43 π.μ., ο/η Ujjwal Shekhar έγραψε:
Greetings,
I hope this message finds you well.
Over the past day, I have been working on Apothesis and have made some
progress in tweaking input.kmc to achieve different runs. I have
created several Python scripts to run Apothesis with different input
parameters and have also written two additional scripts to clean the
outputs and generate plots. Please find attached the scripts, the
results obtained, and a few inferences.
I have identified a few potential Quality of Life improvements,
including adding details on how to run the software in the README.md,
moving the ./apothesis executable inside the src folder, and providing
instructions on how to use the attached script(s) in the PDF. Should I
make pull requests for the first two, since they are essential to
anyone using Apothesis?
Moving forward, I would appreciate your guidance on what steps to take
next. Should I begin working on my proposal? If so, what components
should I include, and do you think I should update you at certain
intervals?
Please let me know your thoughts and any feedback or criticism you may
have. Thank you for your valuable time and consideration.
Best regards,
Ujjwal Shekhar
------------------------------------------------------------------------
*From:* Nikolaos (Nikos) Cheimarios <nixeimar [ at ] chemeng [ dot ] ntua [ dot ] gr>
*Sent:* Wednesday, March 22, 2023 8:38 PM
*To:* Ujjwal Shekhar <ujjwal [ dot ] shekhar [ at ] research [ dot ] iiit [ dot ] ac [ dot ] in>;
gsoc-developers [ at ] ellak [ dot ] gr <gsoc-developers [ at ] ellak [ dot ] gr>
*Subject:* Re: GSoC Project - Interest in "Creating new lattices for
Apothesis" idea
Τhank you very much Ujjwal.
You have done an excellent work.
I kindly ask you to perform some experiments with Apothesis.
The input file contains the system to simulate.
CO + * -> CO*: constant 0.4 #0.389
This is the yCO.
O2 + 2* -> 2O*: constant 0.15 all #0.611
This is the yO.
I kindly ask you to make a parametric study, i.e. change the value of
yCO from 0.1 to 0.9 and yO = (1-yCO)/4
and measure the growth rate and the coverage.
Set time to 1000 (e.g. time: 1000).
So at the end you can report a table:
time step | yCO | yO | growth rate | coverage CO | coverage O |
The time step in the table is where the run will stop. Once you
execute apothesis you will understand what I am talking about.
Best regards,
Nikos
Στις 22/3/2023 12:55 μ.μ., ο/η Ujjwal Shekhar έγραψε:
Greetings,
I hope you're doing well. I have successfully compiled Apothesis on
my local machine and have attached the commands I used for future
reference.
Furthermore, I have been actively working on expanding my
understanding of Monte Carlo methods and basic Markov Chains beyond
the scope of my coursework. Yesterday, I studied these concepts from
various online resources and specifically explored how to model
Graphene lattice using KMC. Although the resource used MATLAB, I am
confident that I can easily replicate the concepts in C++. I have
included my notes and relevant links for you to look over.
Moving forward, I would appreciate your guidance on what steps to
take next. Should I begin working on my proposal? If so, what
components should I include, and do you think I should update you at
certain intervals? I welcome any feedback or criticism that you may have.
Thank you for your valuable time and consideration.
Best regards,
Ujjwal Shekhar
/P.S.: The commands used for compiling Apothesis on Ubuntu 20.02
```bash (In the Apothesis directory)
/
/sudo apt install qtchooser/
/sudo apt-get install qt5-default/
/qmake/
/make
```/
_
_
------------------------------------------------------------------------
*From:* Nikolaos (Nikos) Cheimarios <nixeimar [ at ] chemeng [ dot ] ntua [ dot ] gr>
<mailto:nixeimar [ at ] chemeng [ dot ] ntua [ dot ] gr>
*Sent:* Tuesday, March 21, 2023 2:06 PM
*To:* gsoc-developers [ at ] ellak [ dot ] gr <mailto:gsoc-developers [ at ] ellak [ dot ] gr>
<gsoc-developers [ at ] ellak [ dot ] gr> <mailto:gsoc-developers [ at ] ellak [ dot ] gr>; Ujjwal
Shekhar <ujjwal [ dot ] shekhar [ at ] research [ dot ] iiit [ dot ] ac [ dot ] in>
<mailto:ujjwal [ dot ] shekhar [ at ] research [ dot ] iiit [ dot ] ac [ dot ] in>
*Subject:* GSoC Project - Interest in "Creating new lattices for
Apothesis" idea
Dear Ujjwal. Thank you for you interest in our project.
I kindly ask you to first compile apothesis.
Are you familiar with the kinetic Monte Carlo method?
Best regards,
Nikos
----
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