VASP_script | Useful scripts for VASP | Script Programming library
kandi X-RAY | VASP_script Summary
kandi X-RAY | VASP_script Summary
2unix.sh VASP INCAR里的tab输入程序是不认识的，往往会忽略这条参数， 可以将INCAR的格式转为UNIX的格式，同时可以将tab转为空格。 bash 2unix.sh INCAR vaspkit109功能支持该功能，一键处理并检查vaspkit输入文件。. animate-neb-xyz.sh ~~NEB插点后，将各个文件夹中的POSCAR.xyz组合成total.xyz，可以用VMD看动画。 bash animate-neb-xyz.sh ~~vaspkit0.72版 504功能已经支持该功能。405功能可以将XDATCAR转成PDB文件，支持用VMD软件可视化。. deltaer 查看RMM优化是否超过40步，如果超过，很可能SCF没有收敛。同时返回第一步和最后一步电子步的能量差值 bash deltaer. er 输出最后一步能量 bash er. fermi 输出fermi能级和轨道排布 bash fermi. kpoint 生成普通的K点， bash kpoint G 4 4 4 等，对于高对称K点的生成推荐使用vaspkit。. 7.merge_band.py ~~因为p4vasp 导出的能带和dos的 dat文件没有分开，没法用Origin直接绘图， python merge_band.py 可以重新将dat文件转化为 Origin可以直接绘图的dat文件。~~ vaspkit0.72版开始已经支持了导入格式兼容ORIGIN的dat文件，同时可以直接调用Python绘制DOS图，能带图。不再建议使用该辅助脚本。.
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Top functions reviewed by kandi - BETA
- Extract super_atom from the cwd file
- Read all the coordinates from the file
- Reads the lattice from the files
- Return a list of the atoms in a cif
- Returns a float
- Calculate p1atom
- Find optimal atom
- Read the lattice from a file
- Compute the dot product of two arrays
- Returns the symmetry symmetry of a Cif file
- Reads all of the coordinates from the file
- Reads the lattice matrix from the files
- Inputs an ordered list of elements
- Upload a job to the current working directory
- Writes the model to a PDB file
- Read a file
- Create POSCAR file
- R Calculates nose mass
- Determines the number of layers in the cartesian product
- Parse command line arguments
- Return the lattice of a Cif
- Move the selected atom to the specified coordinates
- R Determine the direction of the convex hull
- This method writes a vasp structure to a file
- Plot the temperature and energy profile
VASP_script Key Features
VASP_script Examples and Code Snippets
Community Discussions
Trending Discussions on Script Programming
QUESTION
I need a way to remove the common words within the above phrased content of a webpage. how to integrate such method.
third_headers = ' '.join([r.text for r in soup.find_all('h3')]) third_headers
I got an Output - 'HTML and CSS Data Analytics XML Tutorials JavaScript Programming Server Side Web Building Data Analytics XML Tutorials HTML CSS JavaScript Programming Server Side XML Character Sets Exercises Quizzes Courses Certificates Example Example Explained'
Need a new output without common words ( common words removed using from a common word corpus)
...ANSWER
Answered 2022-Mar-19 at 17:11Assuming we have a corpus of common words in a list called CORPUS:
QUESTION
I've seen a lot about how the eval() function is evil; not a wise choice for HTML/JavaScript programming. I would like to use a function where I can pass in a string to have it read as a variable name, and eval() seems to do just that, but I don't want to use a destructive function.
From what I understand, the issue with eval() is that it can read third-party input as actual code, which opens a door for malicious activity. I have a map element that keeps track of location using strings for the location names. I also have large blocks of text assigned to variables so I can pull up a description of the current location easily. This seems like an acceptable time to use eval, as the strings that I would be passing in would be provided by other parts of the code. Is this a fair judgement, or is there some other function that I should be using?
ANSWER
Answered 2022-Mar-03 at 02:27(Moving my comment as an answer)
An easy way to get around that is to save whatever variable you're interested in accessing in a javascript Object (i.e. key-value pairs), and access them via indexing. This simple use case doesn't need eval.
QUESTION
Im learning JS. Found a good video "JavaScript Programming - Full Course" and stucked at the 2nd part where I need to use DOM. I have the HTML document, in i refered to the JS file. Other stuff working well, but this:
let messageEL = document.getElementById("message-el")
Always get this error:
ReferenceError: document is not defined
I installed live server, and it works one time, than stops.
What can I do, to fix this? Do I need to download some extension? Please tell me the solution as simple as u can Im at the beginning of the learning path.
...ANSWER
Answered 2022-Mar-02 at 10:36In your screenshot, you're attempting to run the script using Node.js (the server-side JavaScript executable).
Since you say you're running live-server, you should be looking at your browser instead, not trying to run your code via Node.
QUESTION
I am still learning some basics of javascript programming (and programming in general).
In my Angular Firebase project, I get the following typescript error (or rather proposed change in visual studio code, i.e. the lightbulb icon):
Convert overload list to single signature
It is referring to the following code:
...ANSWER
Answered 2022-Feb-25 at 22:49In TypeScript, an overload refers to a function that can accept different types of parameters and return different types of values. For example, from the handbook, you could have
QUESTION
Just finished going through Head Start JavaScript Programming, figured I'd take a swing at building a "to-do" app from scratch. I've managed to get the following code to perform "correctly", but it is obviously super repetitive. My intention is to have text from an input field and dropdown to be logged together in a "to-do" list. Input field being the task and the dropdown providing a category/priority level. All suggestions/corrections would be deeply appreciated.
...ANSWER
Answered 2022-Jan-13 at 16:03You could try something like this:
Replace your lists with a table, this allows you to utilize the table structure in two ways. 1. easy alignment ability and 2. access to a heading and a body .
Next create an onclick function that that first captures the values just like you have before then creates a newItem that is a just a template literal with the proper table structure and uses the values you just saved.
Finally you just append the new item before the end of the table body.
QUESTION
I am new with JavaScript programming. I am making a program for deaf and blind children community. It is text to display Letters program. It split text and show image on screen.
How it works:HTML and JavaScript base program. Input sentence taken from user. JavaScript split it and send relevant image name to HTML for display.
Problem:It shows all images at once without delay. When I use alert() it shows all images are being displayed. 3rd day going on I tried to implement delay timebase substraction or settimeout but not working. Perhaps I am doing something wrong. I need community help to fix this.
Code: ...ANSWER
Answered 2021-Nov-21 at 07:33setTimeout is async so that's probably the reason it did not work. To make it work, you can do something like this
QUESTION
As a personal project, I am trying to learn some basic javascript programming by implementing an online version of the card game "Great Dalmuti".
Right now, I'm trying to implement some basic elements from the game using TDD. You can see the current state of my code at: https://github.com/spierepf/great-dalmuti
The issue that I am having is with the statement:
...ANSWER
Answered 2021-Jul-07 at 20:22Node cannot execute import and export statements natively. There are 2-3 ways to do it as you said in the post itself, like 1) change extension to mjs, 2) change package.json to make project a module. I think you are not able to use that properly because you are running test cases.
So, the best thing for you would be to add babel support to your repository.
QUESTION
This is the code of the main page like in the screenshot. Using mysql to get that data, it is a CRUD application with nodejs, express, mysql and bootstrap. Don't know how to format the date to (month/day/year) instead of (Sun May 04 1980 00:00:00 GMT+0500 (Pakistan Standard Time)). Please help. New to javascript programming, so i am struggling :(
...ANSWER
Answered 2021-Jun-07 at 12:10You can update the Date format in your SQL query while fetching values. Simply mention the required date format and pass the value to your view engine.
QUESTION
I'm coming over from PHP, Ruby and JavaScript programming and I'm really finding my self at loss with C language, and in particular, regarding manipulating strings.
Getting to the bottom of it, I want to get an input from the user and store a text file with that name; However, everything happens but that. To be exact, as far as I could figure it out on my own, it is the terminating null that translates into � character.
Here is a standalone bug example:
...ANSWER
Answered 2021-Jun-04 at 10:06char filename[8]; does not initialize the array, so there is no guarantee that it contains any zero bytes. You must initialize array to zero by using = {} or = "".
Also, 4 bytes is not enough to store ".txt" or "2020". You need 5 bytes so that you can also store the terminator, so char frmt[5] = ".txt";.
QUESTION
I am fairly new to JavaScript programming and FabricJS (I've only been learning both of them for about a month now) so please bear with me.
I am trying to use FabricJS to create a user interface which should basically function as described below:
- User creates a new circle object
- User selects the created circle object
- User is able to modify the selected object using the bounding box (as per usual)
- Upon selecting the circle object, a sidebar positioned next to the canvas is updated dynamically with the parameters of the selected object (in this case the X (left), Y (top) and radius parameters). To do this, the user would need to enter the new desired values in the input boxes on the right hand side and click on the "Update" button afterwards.
This is handled by a switch case as such:
...ANSWER
Answered 2021-Apr-27 at 16:05When using a value from an input you need to use parseInt() to convert the value from a string to an integer.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install VASP_script
You can use VASP_script like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.
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