22 votes
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Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

One mistake you already described is using virtualization. Nothing is more reliable than running your code directly on your hardware, without intermediaries (even when the virtualization software and ...
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19 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

"Are there critical mistakes to avoid when creating a matter modeling workstation (32-128 cores)?" 32-128 is quite a big range since at 128 you'd be limited to non-mainstream chips like the ...
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19 votes
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Tools for high-throughput DFT studies?

As previously stated, arguably the most mature and widely used set of tools is currently a combination of Pymatgen, FireWorks, Custodian, and Atomate (which is built upon the prior three Python ...
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16 votes

How should I organize and keep track of a huge number of calculations systematically?

Several computational workflow managers try to address exactly this problem in materials modeling. Besides helping orchestrating complex simulation workflows, they keep track of all the simulations (...
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15 votes

Tools for high-throughput DFT studies?

I think these are some of the most popular: pymatgen(+fireworks+custodian --> atomate) these are all part of materials project, there are some good references available OpenQD this is a database ...
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12 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

I would suggest to stay away from niche solutions and start with one mainstream machine. The most direct reason is that you get much more computing power for the same money if you buy mass-produced ...
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11 votes
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Reliability about the predicted two-dimensional crystal structures based on DFT high-throughput calculation?

[Disclaimer - I am one of the co-authors of the 2D database on Materials Cloud (What you call "2D structures and layered materials", publishing the data of this work: N. Mounet et al., ...
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11 votes

Tools for high-throughput DFT studies?

QMCPACK: is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. QMCPACK is closely related to Nexus, which is another High Throughput Computing package for Quantum ...
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10 votes

How should I organize and keep track of a huge number of calculations systematically?

The answer by Kevin Jablonka is much more specific to matter modeling, but I wanted to point out that the screenshot example from Medea-VASP shown in the question, can be imitated almost exactly with ...
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10 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

To invest in new hardware, just to have it crippled by Intel MKL afterwards. This was object of a question I asked here previously. In matter modeling, it's usual for people to compile software ...
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10 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

Buying an Intel CPU would be one, for sure. (unless you are buying an Ice Lake server) I think the biggest decision to make is to build a CPU box or a GPU box. For atom-centered Gaussian basis set ...
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7 votes

Are there critical mistakes to avoid when creating a workstation (32-128 cores)?

One critical mistake is to invest heavily in GPUs before doing a cost/benefit analysis. A single GPU may cost $2000, which can already get you 2-3 good compute nodes. Many codes (e.g. https://gaussian....
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6 votes
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Numerical Frequency Parallelization in ORCA

This is exactly what ORCA actually does. For example if you have 48 cores, then ORCA does 48 displacements at once, each using only a single core. This is trivial to implement and is one of the major ...
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6 votes

Tools for high-throughput DFT studies?

The community-edited awesome materials informatics list has a section on "software frameworks", which includes many of the tools mentioned in the answers here & more. Contributions ...
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3 votes

Tools for high-throughput DFT studies?

QCArchive The MolSSI QCArchive project is designed for running, storing and accessing hundreds of millions of quantum chemistry calculations for individuals and groups of researchers at any scale. The ...
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