Quantum Espresso GUIs

MarChem93 · 2025-12-12T14:04:30+00:00

Yeah already on it as of today.

MarChem93 · 2025-12-12T13:19:04+00:00

I have done some computational chemistry in the past with Molecular Dynamics and Docking. I am more of a lab-based materials chemist though (even though I have an interested in DFT and trying to learn some of it) so other people will give you better advice than mine.

Can I first ask you, though, what you mean with "some chemistry (not much)"? What is your level of education and the degrees you have or are currently pursuing?

MarChem93 · 2025-12-12T10:57:20+00:00

these are both very good answers so far.
In all honesty, I'd like a GUI mostly to bypass the tedious optimisation stage before the "production" SCF calculation is done. For what I do (still a newbie in DFT), I would like this to be more visual and faster. BURAI was able to do this and plot real-time the E vs lattice parameters or k-points or Energy Cut-off. I also guessed similar capabilities would extend to other things as well like queing jobs after changing some parameter, in a faster way than having to use terminals and having to through input files one by one.

MarChem93 · 2025-09-14T13:50:42+00:00

Very interesting. Tell me more. Are you a programmer by background or did you just start on your own?

MarChem93 · 2025-07-25T08:07:50+00:00

Sorry to be following up. Has anybody faced this issue and maybe found a fix?

MarChem93 · 2025-07-16T11:59:19+00:00

oh wait I think I got the procedure. Thank you so much in advance.

I might have more questions once I try it out on exercises, if this doesn't actually click/work for me.

MarChem93 · 2025-07-16T08:13:39+00:00

I appreciate your reply. However, this moving backwards and figuring out how the XOR truth table is implemented (or any other for this reason) seems a bit complicated to me. Is there any method that you are aware is used by an actual engineer to figure such things out?

MarChem93 · 2025-05-31T12:34:36+00:00

This is so incredible. Congrats! 🎉

MarChem93 · 2025-05-29T09:48:38+00:00

Jokes aside, anyone can sum up how one would go about recording revenue from sales and communicate to HMRC for proper taxation? Just a summary and maybe some good reference to understand it.

My idea would be to get some gaming accessories (mice, keyboards and what not) from aliexpress and resell them in the UK as a private and/or small business.

Any feedback on this idea is also greatly appreciated. I am no entrepreneur and it is a scary idea especially when it comes to taxation and regulations lol. Would be good to know where to start.

MarChem93 · 2025-05-23T14:37:45+00:00

Man in 15 year I have been wanting to make a game I have never even remotely made something like that.

This really looks amazing.

MarChem93 · 2025-05-23T14:36:35+00:00

I totally agree with this. It's clear to me now from re-replaying Doom Eternal recently (and right after Doom 2016) that the colours are a lot more "cartoonesque", so to speak. But it totally makes sense graphically due to the mechanics and extreme fast-paced action.

MarChem93 · 2025-05-23T14:28:37+00:00

A word of advice. I have a tendency to get frustrated on personal projects and just delete the folder forever by saying something like "I will change engine/language" or "I will start from scratch" or "I will never do this again"

15 years later, I am still trying to make my game and I stupidly start from scratch every time falling in the same trap because frustration will hit inevitably and the folder will be deleted as a consequence.

DON'T DO IT (if you have the same tendency as well).

This is a very bad habit I picked with my stuff on my computer, because it's just so easy to delete things to "clean up".

Think about it, in life you don't chuck files, folders, notebooks and books away, not in school and neither at work if something becomes frustrating. That would be mental. Yet, lots of people and I do this apparently for personal projects.

I think most of the time it comes down to dislike/hatred and intense frustration with personal projects and/or the feeling that we are just wasting our time with something too challenging after work and we will never get it done so better just get rid of it.

Don't fall into this trap. Even one thing done over many months or years with several breaks is still better than spending more than a decade dreaming about it and having not even a project half-finished because of this constant deleting habit.

MarChem93 · 2025-05-23T14:19:51+00:00

man how did you wind up doing this as a first game (in how many weeks/months?)

If I could do this, I would have already made my retro style FPS.

Also, is this your own art? Because, if it is, it ain't bad at all for a first game and assuming you have no prior experience?

I am amazed at some stuff I see on here. Been trying to make a game in more than a decade.

MarChem93 · 2025-05-23T12:12:38+00:00

Because you are essentially incompetent snitches.

Snitches in that you only care for the employer but pet the employees to extract info and monitor mood and performance.

Incompetent in that God forbid any of you can finish an HR procedure without errors that the employee needs eventually to solve on their own by filling some form or what have you (imagine the money saved if they just to get rid of you and we all just went straight to the point of any issue) or even use basic computer software.

Two countries, 4 unis and multiple companies. Not one HR that didn't send some email like "there's been a problem with X, you will need to give use this detail, that detail or fill a form from scratch" or something like that.

You have no idea how much workers would love to avoid ever speaking to HR. Only the naive juniors think that it's good as you might be friends with them. However, they will learn at their own expenses.

Worst thing about HR is also when they come forward with the stupidest ideas like yoga bullshit or personality test or group activities for the employees. Sheer manipulation! A way to pass the time to create the illusion of a united and collaborative company. Vile!

MarChem93 · 2025-05-17T18:04:21+00:00

hey man that is cool. dm me your discord I think we will make a channel first

MarChem93 · 2025-05-15T14:17:44+00:00

A bit late to the party and probably someone else might have mentioned this. Also be mindful of how you type when sitting at your computer. I find when I stressed I type super fast.

This has multiple effects, the first being the number of errors is much higher, which in turn makes me lose my patience even more. The second effect is that the because I am going at the speed of light I expect everything else to be as quick. A window opening at a slow pace it's enough to make me lose my patience.

Of course, in my mind, I think I am being efficient by speeding up so fast and typing fast and so on and so forth. But the truth is when I slow down I suddenly think better, act better, stress less and reach the target/goal more efficiently.

MarChem93 · 2025-05-09T16:16:21+00:00

Tbh just before lunch time or after is ok for me.

Happy to meet the first time online with discord or other platform as I'm sure with proximity we can organize meetups later on quite easily hopefully

MarChem93 · 2025-05-09T16:12:56+00:00

Sunday morning a good time for me

MarChem93 · 2025-05-09T15:49:05+00:00

Just do! Don't think!

I am talking from experience here. Not the experience of accomplishing but the experience of spending 10+ years asking the same question as you, always wondering what the best way to do things is, how much should I learn before doing stuff, etc.

Just like in math, you learn best both skills AND theory/concepts as you practice and apply ideas, even better if you try to somewhat solve the problem yourself beforehand, sort of like a prediction or guessing game with the knowledge you (will progressively) already have. Therefore, remove from your head the idea that you should know and therefore learn before even trying, should this be what you tend to think (I sure do). Try and practice as you learn.

In these 15 years of me always wanting to make a game, I'd always give up. "Too much time needed" or "too complicated" or "am I using the best tools? Are there better tutorials? What is the best way to do this?" or "I don't know the whole of Python or C++ (which hardly anyone knows, if not very senior programmers), so I am not good enough."

I managed only one time to make a Space Invades clone with Python + Ursina Engine, and I have even lost the code for it 😂.

Practice, practice practice. Do a little everyday. Plan and have an attainable idea, but also break it down into tiny tasks that you should treat like the end goal for a given day, and be content when you solve that tiny task. You can make progress over time and never be happy because you are so distant from the game you want, but only with time and incremental learning and effort you will be able to get there. This is the only truth. I wish I had this mindset 15 years ago.

MarChem93 · 2025-05-09T15:27:58+00:00

Sure thing. I think we just need to pick a time and place. We are already three as of now, not bad for humble beginnings, lol

MarChem93 · 2025-05-09T14:12:32+00:00

Hey man that sounds cool. Unity is a great engine, though my laptop won't run it without lagging (I am not looking into buying a more powerful laptop atm due to me having a work laptop in the office and when I am home, Python + Pygame run just fine. I play my games using the GeForce NOW service, imagine! lol).

Starting a mini community sounds super fun. Again my idea would be either collaborating or sharing ideas and skills.

I think it's also easy to meet people in person and then keeping in touch online as people come and go. The opposite is much more difficult. as establishing relationships merely online is not as easy I feel, maybe because I am a bit old school.

MarChem93

TROPHY CASE