MAST | MAterials Simulation Toolkit for use with pymatgen
kandi X-RAY | MAST Summary
kandi X-RAY | MAST Summary
Please see the documentation in MAST/doc/build/html or on
Support
Quality
Security
License
Reuse
Top functions reviewed by kandi - BETA
- Generate a box randomly from individual individuals
- Write the XYZ to a file object
- Write the final structure to a file
- Generate the diagonal of a solid solid solid
- Generates a pop box for a list of atoms
- Generate a pop sphere
- Parse an individual file
- Duplicate an individual
- Calculate stem using stem_add method
- Checks if a cell pixel is on the plane
- Perform a swap operation
- Aligns a lattice group
- Creates the structure window
- Parse a MAST recipe
- Performs Basin Hopping on an index
- Rotate group of atoms
- Finds a random replacement for a given indices
- Calculate the stem shift
- Writes the parameters to the optimizer
- Removes stem from an index
- Parse a structure section
- Calculate the centroid of a bulk solid
- Read Ltraj file
- Parse ingredients section section
- Mutate cell shape
- Function to find the best individuals in a population
MAST Key Features
MAST Examples and Code Snippets
Community Discussions
Trending Discussions on MAST
QUESTION
I am new to swift . I am trying to retrieve the data form api. The data in json format. Here is the data in json format.
...ANSWER
Answered 2022-Feb-04 at 04:49try using this example code to decode your json data:
(note I do not have a api_key, so I cannot test this).
EDIT-1:
here is the code I used for testing (sorry it is using SwiftUI), from this you should be able to get your data decoded. Works for me.
QUESTION
I am currently trying to run a text-based sequence to sequence model using tensorflow 2.6 and CuDNN.
The code is running, but taking suspiciously long. When I check my Task Manager, I see the following:
This looks weird to me, because all memory is taking but it's not under heavy load. Is this expected behaviour?
System:
- Windows 10
- Python 3.9.9
- Tensorflow & Keras 2.6
- CUDA 11.6
- CuDNN 8.3
- NVidia RTX 3080ti
In the code I found the following settings for the GPU
...ANSWER
Answered 2022-Jan-20 at 08:14From the TensorFlow docs
By default, TensorFlow maps nearly all of the GPU memory of all GPUs (subject to CUDA_VISIBLE_DEVICES) visible to the process. This is done to more efficiently use the relatively precious GPU memory resources on the devices by reducing memory fragmentation. To limit TensorFlow to a specific set of GPUs, use the tf.config.set_visible_devices method.
If you don't want TensorFlow to allocate the totality of your VRAM, you can either set a hard limit on how much memory to use or tell TensorFlow to only allocate as much memory as needed.
To set a hard limitConfigure a virtual GPU device as follows:
QUESTION
So getAstronautsData make request to API then return array of promises. This promises mast make request to Wiki API and parse response in object. Then exampleAsyncFunc must wait all promises and return one big object with all info about Astronauts. But if I use Promise.all function ending and console is clear.
...ANSWER
Answered 2022-Jan-09 at 20:38You appear to be using Promise.all correctly, but if any of the Promises in Promise.all rejects, then overall Promise.all promise will reject too and nothing will happen, where in your forEach version it'll simply skip those promises silently and move on to the next entries.
Likewise if any of the promises in the list stays pending: if so then the Promise.all promise will never resolve. This could be because you have a long list of return values and the whole list takes a longer-than-expected time to resolve, or because your getWikiData call encounters an error and you don't pass that out to reject that particular promise in your array.
You can debug this behavior by ensuring that each of your calls to then is followed by .catch(console.error) (or some more robust error handler).
QUESTION
I have a server running Ubuntu 20.04, nginx and varnish with letsencrypt SSL.
I have installed PHPMyAdmin to the default server block and have another server block for my actual website running magento 2.4.3. This was all working fine until i installed varnish and now when trying to load either site i get the 503 Backend fetch failed error and when i try and load then on port 8080 from the URL i get a "this page cannot be reach" error.
I have configured nginx to listen on port 8080 for both sites, i have set varnish to listen on port 80. I have edited the vcl generated by magento to set the host and port to 127.0.0.1 and 8080 respectively as shown on https://devdocs.magento.com/guides/v2.4/config-guide/varnish/config-varnish-configure.html.
The varnishlog show the backend is unhealthy error but i dont know how to solve this.
The output of netstat -tulpn is:
ANSWER
Answered 2022-Jan-07 at 08:35Try to increase first_byte_timeout parameter like this:
QUESTION
I'm trying to convert the output of this code into a dataframe. The code takes a tab-separated txt file from AWS S3 and turns it into a csv
...ANSWER
Answered 2022-Jan-07 at 03:02After set "txt" variable with s3 bucket contents, do this to load to dataframe:
QUESTION
models.py:
...ANSWER
Answered 2021-Dec-13 at 11:21The first solution does not work because title is a str and you are comparing it with integers. Below will work:
QUESTION
// try trim string
export default function safeTrim(value: unknown): string | undefined {
if (typeof value === 'string') {
return value.trim();
}
return undefined;
}
// index and items used for array
type Validator = (item: T, index?: number, items?: T[]) => null | { [key in keyof T]: string[] };
export function emptyValidator(keyName: keyof T): Validator {
return (item) => {
if (!safeTrim(item[keyName])) {
// @ts-ignore
const error: { [key in keyof T]: string[]} = { // line 18
[keyName]: [`Field should not be empty`],
};
return error;
}
return null;
};
}
// ======= examples usage ========
const testObject = {
propThatReturnNull: 'some string',
propThatReturnError1: '',
propThatReturnError2: undefined,
propThatReturnError3: null
} as const;
emptyValidator('propThatReturnNull')(testObject); // should return null
emptyValidator('propThatReturnError1')(testObject); // should return {propThatReturnError1: [`Field should not be empty`]}
emptyValidator('propThatReturnError2')(testObject); // should return {propThatReturnError2: [`Field should not be empty`]}
emptyValidator('propThatReturnError3')(testObject); // should return {propThatReturnError3: [`Field should not be empty`]}
ANSWER
Answered 2021-Nov-29 at 17:07The { [key in keyof T]: string[] } type is a mapped type and it can't be inferred automatically by TypeScript in the function implementation, so you have to type the return value explicitly:
QUESTION
I have a data frame similar to the one below (only longer). When I try to export it (with different methods/packages, I keep getting the same error:
...ANSWER
Answered 2021-Nov-11 at 07:39If you look at the structure of the data.frame, you'll notice that it's a complex object - a data.frame of data.frames and lists and what-have-you.
QUESTION
I'm new to typescript and I'm trying to fetch some data which is array of objects. I want to extract one field from these objects and I'm using Array.map() for that, but argument for the method is any(because I didn't specify the type) and I can't access any fields of the object. The thing is, I could use interface or type to construct the object type I get but the objects in the array have many fields and are nested. So is there another, simpler way to solve this problem?
Here's the code:
ANSWER
Answered 2021-Aug-09 at 21:23The thing is, I could use interface or type to construct the object type I get but the objects in the array have many fields and are nested.
This is the beauty of interfaces though. You don't necessarily need to write up the full type, but only the properties you are interested in. Just because you don't give type information to the full response object and all of it's complex nested values, it doesn't mean that the service won't return those at runtime.
Based on res.data.photos.map(photo => photo.img_src), It looks like the shape of the data you are interested in would be a data property, which contains a photos property, which is an array of complex objects that you map through in order to grab the img_src property.
So I would write up two interfaces, one for the response, and the other for the property of the photo object:
QUESTION
I am working on crawling a webpage. A section of the source code of the page, is below:
...ANSWER
Answered 2021-Jul-18 at 08:13extract() will return a list, so "The Problem" paragraph is introduction[0], and "The Strategy" paragraph is introduction[1].
If you want to scrape them separately you can use this:
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install MAST
You can use MAST 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.
Support
Reuse Trending Solutions
Find, review, and download reusable Libraries, Code Snippets, Cloud APIs from over 650 million Knowledge Items
Find more librariesStay Updated
Subscribe to our newsletter for trending solutions and developer bootcamps
Share this Page
