CatKit | General purpose tools for high-throughput catalysis | Dataset library
kandi X-RAY | CatKit Summary
kandi X-RAY | CatKit Summary
General purpose tools for high-throughput catalysis
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Top functions reviewed by kandi - BETA
- Get the topologies of symbols
- Hydrogenate histogram
- Iterate over hydrogens
- Determines if two graphs areomorphic
- Generate surface surfaces
- Return a list of unique coordinates
- Return a slab basis
- Generate a slab
- Returns a list of all available converters
- Generate a list of adsorbates
- Perform molecular search
- Convert a trajectory to Atoms object
- Get 3D positions of 3D atoms
- Get the structure of a structure
- Find symmetry equivalent atoms
- Calculate the bayesianneption of a given calculator
- Calculate the reference energy for a given species
- Return all sites in the site
- Add a bulk entry
- R Compute reaction routes
- R Return heppelsellers for a given nu
- Add adsorbate to the molecule
- Get reaction reactions based on epsilon
- Perform the catflow relaxation
- Identify surface atoms
- Aligns the lattice of the bulk
CatKit Key Features
CatKit Examples and Code Snippets
Community Discussions
Trending Discussions on Dataset
QUESTION
I have two dataframes one with the dates (converted in months) of multiple survey replicates for a given grid cell and the other one with snow data for each month for the same grid cell, they have a matching ID column to identify the cells. What I would like to do is to replace in the first dataframe, the one with months of survey replicates, the month value with the snow value for that month considering the grid cell ID. Thank you
...ANSWER
Answered 2022-Apr-14 at 14:50df3 <- df1
df3[!is.na(df1)] <- df2[!is.na(df1)]
# CellID sampl1 sampl2 sampl3
# 1 1 0.1 0.4 0.6
# 2 2 0.1 0.5 0.7
# 3 3 0.1 0.4 0.8
# 4 4 0.1
# 5 5
# 6 6
QUESTION
I was taking a look at Hub—the dataset format for AI—and noticed that hub integrates with GCP and AWS. I was wondering if it also supported integrations with MinIO.
I know that Hub allows you to directly stream datasets from cloud storage to ML workflows but I’m not sure which ML workflows it integrates with.
I would like to use MinIO over S3 since my team has a self-hosted MinIO instance (aka it's free).
...ANSWER
Answered 2022-Mar-19 at 16:28Hub allows you to load data from anywhere. Hub works locally, on Google Cloud, MinIO, AWS as well as Activeloop storage (no servers needed!). So, it allows you to load data and directly stream datasets from cloud storage to ML workflows.
You can find more information about storage authentication in the Hub docs.
Then, Hub allows you to stream data to PyTorch or TensorFlow with simple dataset integrations as if the data were local since you can connect Hub datasets to ML frameworks.
QUESTION
I have a map-stype dataset, which is used for instance segmentation tasks. The dataset is very imbalanced, in the sense that some images have only 10 objects while others have up to 1200.
How can I limit the number of objects per batch?
A minimal reproducible example is:
...ANSWER
Answered 2022-Mar-17 at 19:22If what you are trying to solve really is:
QUESTION
I'm tackling a exercise which is supposed to exactly benchmark the time complexity of such code.
The data I'm handling is made up of pairs of strings like this hbFvMF,PZLmRb
, each string is present two times in the dataset, once on position 1 and once on position 2 . so the first string would point to zvEcqe,hbFvMF
for example and the list goes on....
I've been able to produce code which doesn't have much problem sorting these datasets up to 50k pairs, where it takes about 4-5 minutes. 10k gets sorted in a matter of seconds.
The problem is that my code is supposed to handle datasets of up to 5 million pairs. So I'm trying to see what more I can do. I will post my two best attempts, initial one with vectors, which I thought I could upgrade by replacing vector
with unsorted_map
because of the better time complexity when searching, but to my surprise, there was almost no difference between the two containers when I tested it. I'm not sure if my approach to the problem or the containers I'm choosing are causing the steep sorting times...
Attempt with vectors:
...ANSWER
Answered 2022-Feb-22 at 07:13You can use a trie data structure, here's a paper that explains an algorithm to do that: https://people.eng.unimelb.edu.au/jzobel/fulltext/acsc03sz.pdf
But you have to implement the trie from scratch because as far as I know there is no default trie implementation in c++.
QUESTION
I'm trying to load the DomainNet dataset into a tensorflow dataset.
Each of the domains contain two .txt
files for the training and test data respectively, which is structured as follows:
ANSWER
Answered 2022-Feb-09 at 08:09You can use tf.data.TextLineDataset
to load and process multiple txt files at a time:
QUESTION
I have a csv dataset with the values 0-1 for the features of the elements. I want to iterate each cell and replace the values 1 with the name of its column. There are more than 500 thousand rows and 200 columns and, because the table is exported from another annotation tool which I update often, I want to find a way in Python to do it automatically. This is not the table, but a sample test which I was using while trying to write a code I tried some, but without success. I would really appreciate it if you can share your knowledge with me. It will be a huge help. The final result I want to have is of the type: (abonojnë, token_pos_verb). If you know any method that I can do this in Excel without the help of Python, it would be even better. Thank you, Brikena
...ANSWER
Answered 2022-Jan-31 at 10:08Using pandas, this is quite easy:
QUESTION
I want to download only person class and binary segmentation from COCO dataset. How can I do it?
...ANSWER
Answered 2022-Jan-06 at 05:04use pycocotools .
- import library
QUESTION
I have a vector of words, like the below. This is an oversimplification, my real vector is over 600 words:
...ANSWER
Answered 2021-Dec-16 at 23:33Update: If a list is preferred: Using str_extract_all:
QUESTION
I have an image dataset that looks like this: Dataset
The timestep of each image is 15 minutes (as you can see, the timestamp is in the filename).
Now I would like to group those images in 3hrs long sequences and save those sequences inside subfolders that would contain respectively 12 images(=3hrs). The result would ideally look like this: Sequences
I have tried using os.walk
and loop inside the folder where the image dataset is saved, then I created a dataframe using pandas because I thought I could handle the files more easily but I think I am totally off target here.
ANSWER
Answered 2021-Dec-08 at 15:10The timestep of each image is 15 minutes (as you can see, the timestamp is in the filename).
Now I would like to group those images in 3hrs long sequences and save those sequences inside subfolders that would contain respectively 12 images(=3hrs)
I suggest exploiting datetime
built-in libary to get desired result, for each file you have
- get substring which is holding timestamp
- parse it into
datetime.datetime
instance usingdatetime.datetime.strptime
- convert said instance into seconds since epoch using
.timestamp
method - compute number of seconds integer division (
//
)10800
(number of seconds inside 3hr) - convert value you got into
str
and use it as target subfolder name
QUESTION
I've got a huge CSV file, which looks like this:
...ANSWER
Answered 2021-Nov-15 at 21:33You can use a regular expression for this:
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You can use CatKit 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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