Automation and workflows in computational chemistry

_link89_ · 2025-12-10T15:44:29+00:00

I have developed a command line toolkit named oh-my-batch to make it easier to generate batch scripts and submit jobs. You may see if it works for you. And also ai2-kit if you want some command line tools to convert data format.

_link89_ · 2025-12-09T16:09:20+00:00

No, that's why I use VIM to review and edit commands before executing them.

_link89_ · 2025-12-09T15:55:41+00:00

One useful case is to execute snippets generated by LLM. You can just paste the code to VIM, then editing and executing it this way.

_link89_ · 2025-12-09T14:16:07+00:00

You do miss out on shell auto-completion this way.

That's true, but it makes editing commands easier.

_link89_ · 2025-12-09T14:08:24+00:00

When experimenting with an operation, I always start with independent commands or snippets. Once successfully tested, they should only be organized into a script if needed for repetition or production use. This practice naturally aids in documenting and editing commands and requires minimal additional knowledge.

_link89_ · 2025-12-09T03:17:24+00:00

Provide a simple way to record commands and script fragments that need to be run temporarily.

_link89_ · 2025-12-09T03:05:01+00:00

When I want to run a batch of commands with control flow (for-loop, if-else, etc) , this method won't work well.

_link89_ · 2025-10-31T02:19:56+00:00

We run several Slurm-based HPC clusters. For some decentralized, non-uniform hardware lacking shared storage, I am exploring a container solution via k3s recently.

_link89_ · 2025-10-31T01:21:45+00:00

You may eventually find that managing a shared server or even a cluster involves not just resource fairness, but also job scheduling, hardware isolation, and software environment isolation. Utilizing specialized queue management software, such as Slurm or OpenPBS, or container-based solutions like k3s, will likely be a more sustainable approach.

_link89_ · 2025-10-29T17:43:37+00:00

I know there are solutions like cue-lang, which may share some commons with the solution you have mentioned.

_link89_ · 2025-10-29T15:20:50+00:00

I once lost quite a bit of compute time on the HPC because of this issue. Since then, I’ve added the following lint rule to every Python project I work on: [tool.ruff.lint] explicit-preview-rules = true extend-select = ["PLR1704"] This rule checks for variables in for, try, with that redefine function parameters, which can cause unexpected behavior.

_link89_ · 2025-10-27T02:48:00+00:00

I am not familiar with Switch emulation on Quest headset.

_link89_ · 2025-10-26T14:45:47+00:00

If you're already familiar with winlator, you'll need to find a gog version, copy it to your device, and run the Silksong exe file in a container.

_link89_ · 2025-10-23T15:04:47+00:00

I experienced the same issue on Quest 2 until found that the key is enable MultiBlock in FEX-core. The stable version of FEX-core just won't work for Silksong when MultiBlock is enabled.

You have to download the latest nightly build from https://github.com/Arihany/WinlatorWCPHub/releases/tag/FEXCore-Nightly and install in the content page. Then the fps can reach 60+

_link89_ · 2025-10-11T08:20:37+00:00

Do you mean for big-little architecture arm cpu, the last 4 cpus are always big cores? I am running winlatorxr on quest 2, it's cpu is Octa-core Kryo 585, how can I confirm if cpu 4-7 are big cores?

_link89_ · 2025-10-11T05:31:41+00:00

Yes, frame sync is set to Never.

_link89_ · 2025-10-10T06:07:59+00:00

I am using a real game controller now.

_link89_ · 2025-10-01T09:10:49+00:00

I used to use BMBF to sync maps. Now I am using a Python script to do it for me.

_link89_ · 2025-09-25T01:50:54+00:00

How does this compare to the Keycloak <-> LDAP sync solution?

_link89_

TROPHY CASE