12

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 CALPHAD calculations. Provides a free 3D atomic structure-modeling interface supporting most structure types. Support density functional theory calculations ...


12

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 with hydrogen atoms adsorbed at the surface. I'm using a 4x4 supercell as a model for a total of 32 atoms (16 for X and 16 for H). Without spin-orbit coupling (...


10

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 Cloud credits. I think the credits were donated to the funding agencies by the respective companies to encourage more use of those services in science and ...


9

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 256 GB of RAM and a fast SSD for about 200 EUR/month. No traffic fees. You get remote access to a blank machine, and you are free to install whatever OS and ...


9

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 quantum chemistry programs. Supported tools include open source and "free binary" programs, for example: Psi4 Orca GAMESS NWChem Mopac As mentioned in ...


6

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 installing gpaw as follows: !apt install python3-mpi4py cython3 libxc-dev gpaw-data !pip -q install gpaw pymatgen==2019.12.22 This one worked. Although, I still ...


5

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 depending on region. You can choose from various instance types that is best suitable for your use case. There are a few pricing models: On-Demand You pay for ...


5

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 them in a folder in your Google Colab content folder. The work-flow is much faster if you would like to use ASE but this method works without it as well. I'll ...


4

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


Only top voted, non community-wiki answers of a minimum length are eligible