15 votes

Running Quantum ESPRESSO calculations in Google Colab

A little background on why I asked this question: I have a desktop PC with an AMD Ryzen 5 processor, 4 cores 8 logical threads and 32GB DDR4 RAM. I'm trying to do DFT-GGA calculations on a 2D Xene ...
jboy's user avatar
  • 1,151
11 votes

What are some cloud services for computing?

Materials Square (MatSQ) Materials Square (MatSQ) is a web-based simulation platform providing an interface, workflow, and pay-as-you-go cloud server for material simulations. It supports DFT, MD and ...
Thomas's user avatar
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10 votes

What are some cloud services for computing?

Amazon Web Services (AWS) and Google Cloud can be used for the running simulations and I've used both. I applied to a few grant programs a while back where part of the award included AWS or Google ...
WaterMolecule's user avatar
9 votes

What are some cloud services for computing?

Molecular Quantum Chemistry via WebMO on Google Cloud It's fairly easy to run Linux-based programs on Google Cloud. The WebMO interface gives a tutorial on installing on GCP including molecular ...
Geoff Hutchison's user avatar
8 votes

Running Quantum ESPRESSO calculations in Google Colab

You can check this article I've written on doing the same, but without using the ASE python library. Just create the input file as you would normally do along with the pseudo-potential files and keep ...
Anoop A Nair's user avatar
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8 votes

What are some cloud services for computing?

Hetzner If you know you will continuously need a powerful computer for the next 1-2 years, consider renting a bare-metal server from Hetzner. You can rent a 32 core 2nd generation AMD EPYC server with ...
uLoop's user avatar
  • 281
7 votes

problem using GPAW in Google Colab

I hope it's okay to "self-answer". So I also posted this question in the GPAW mailing list and one of the users in the mailing list who go by the handle mazay0 offered a different means of ...
5 votes

What are some cloud services for computing?

Amazon Elastic Compute Cloud (Amazon EC2) AWS Free Tier (one year free trial) includes 750 hours per month for 12 months of t2.micro (1 vCPU, 1GB Memory) or t3.micro (2 vCPU, 1GB Memory) instance ...
Nike Dattani - No Free Time's user avatar
5 votes

Running Quantum ESPRESSO calculations in Google Colab

I am also looking for something like this. But to run a PWSCF calculation on google colab seems next to impossible. However, you should check this out: https://github.com/jkitchin/dft-book-espresso
pranjal mishra's user avatar

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