aiida-cp2k | CP2K plugin for the AiiDA workflow | BPM library

 by   aiidateam Python Version: 2.1.0b1 License: MIT

kandi X-RAY | aiida-cp2k Summary

kandi X-RAY | aiida-cp2k Summary

aiida-cp2k is a Python library typically used in Automation, BPM applications. aiida-cp2k has no bugs, it has no vulnerabilities, it has a Permissive License and it has low support. However aiida-cp2k build file is not available. You can install using 'pip install aiida-cp2k' or download it from GitHub, PyPI.

AiiDA plugin for CP2K.
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            kandi-support Support

              aiida-cp2k has a low active ecosystem.
              It has 18 star(s) with 26 fork(s). There are 7 watchers for this library.
              There were 2 major release(s) in the last 6 months.
              There are 10 open issues and 45 have been closed. On average issues are closed in 92 days. There are 5 open pull requests and 0 closed requests.
              It has a neutral sentiment in the developer community.
              The latest version of aiida-cp2k is 2.1.0b1

            kandi-Quality Quality

              aiida-cp2k has 0 bugs and 0 code smells.

            kandi-Security Security

              aiida-cp2k has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
              aiida-cp2k code analysis shows 0 unresolved vulnerabilities.
              There are 0 security hotspots that need review.

            kandi-License License

              aiida-cp2k is licensed under the MIT License. This license is Permissive.
              Permissive licenses have the least restrictions, and you can use them in most projects.

            kandi-Reuse Reuse

              aiida-cp2k releases are available to install and integrate.
              Deployable package is available in PyPI.
              aiida-cp2k has no build file. You will be need to create the build yourself to build the component from source.
              Installation instructions, examples and code snippets are available.

            Top functions reviewed by kandi - BETA

            kandi has reviewed aiida-cp2k and discovered the below as its top functions. This is intended to give you an instant insight into aiida-cp2k implemented functionality, and help decide if they suit your requirements.
            • Example example
            • Example example of GDT
            • Generates the example band structure
            • Load data files
            • Prepare the input file for submission
            • Write a structure to a folder
            • Return a list of possible kind names
            • Convert Atom to xyz coordinates
            • Restart an incomplete calculation
            • Add EXT_RESTART section to a dictionary
            • Add wfn restart section
            • Resubmits the converged geometry
            • Recursively merge a dictionary
            • Add restart sections
            • Parse the standard output
            • Check the standard output for errors
            • Read the output from the node
            • Parse CP2K output
            • Parse the KPOINTS output
            • Parse the output
            • Parses the restart file
            • Run setup
            • Parse the standard output of CP2K
            • Merge two dictionaries
            Get all kandi verified functions for this library.

            aiida-cp2k Key Features

            No Key Features are available at this moment for aiida-cp2k.

            aiida-cp2k Examples and Code Snippets

            AiiDA CP2K,Installation
            Pythondot img1Lines of Code : 4dot img1License : Permissive (MIT)
            copy iconCopy
            pip install aiida-cp2k
            
            git clone https://github.com/aiidateam/aiida-cp2k
            cd aiida-cp2k
            pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).
              

            Community Discussions

            QUESTION

            Camunda embedded with H2: Cockpit Login fails
            Asked 2022-Mar-09 at 08:50

            I'm currently wokring on a product with the following conditions:

            • Spring-Boot (2.6) with Camunda embedded (7.16)
            • Connection to Camunda configured to use H2 (2.1.210) embedded with the following is configured in application.yml:
            ...

            ANSWER

            Answered 2022-Mar-09 at 08:50

            Remove the "MODE=LEGACY" from the url. Here is a working example:

            https://github.com/rob2universe/vanilla-camunda-template/blob/4625376bf3a5eed9cd1f2853cdf07fe5eca46685/src/main/resources/application.yaml#L17

            Also ensure you use a supported H2 version. That is 1.4.x fro 7.16.x: https://docs.camunda.org/manual/7.16/introduction/supported-environments/

            The BOM will inclcude H2 1.4.200.

            Source https://stackoverflow.com/questions/71391717

            QUESTION

            Plot line from dataframe
            Asked 2022-Mar-04 at 17:04

            I have the following dataframe [1] which contains information relating to music listening. I would like to print a line graph like the following 2 (I got it by putting the data manually) in which the slotID and the average bpm are related, without writing the values by hand . Each segment must be one unit long and must match the average bpm.

            [1]

            ...

            ANSWER

            Answered 2022-Mar-04 at 17:04

            You can loop through the rows and plot each segment like this:

            Source https://stackoverflow.com/questions/71354696

            QUESTION

            Camunda Application not starting up on docker container
            Asked 2022-Feb-27 at 06:01

            I have a simple cammunda spring boot application. which I want to run in a docker container

            I am able to run it locally from IntelliJ but when I try to run it inside a docker it fails with below error message:

            08043 Exception while performing 'Deployment of Process Application camundaApplication' => 'Deployment of process archive 'ct-camunda': The deployment contains definitions with the same key 'ct-camunda' (id attribute), this is not allowed

            docker-compose.yml

            ...

            ANSWER

            Answered 2022-Feb-25 at 11:07

            I don't think this is Docker related. Maybe your build process copies files?

            "The deployment contains definitions with the same key 'ct-camunda' (id attribute), this is not allowed" Check if you have packaged multiple .bpmn files into your deployment. Maybe you accidentally copied the model file in an additional classpath location. You seem to have two deployments with the same id. (This is not about the filename, but the technical id used inside the XML)

            If you are using auto deployment in Spring Boot, you do not have to declare anything in the processes.xml. Use this only in combination with @EnableProcessApplication (or do not use both)

            Source https://stackoverflow.com/questions/71260766

            QUESTION

            Renaming some part of columns of dataframe with values from another dataframe
            Asked 2022-Feb-26 at 12:08

            I want to change the column names from another DataFrame.

            There are some similar questions in stackoverflow, but I need advanced version of it.

            ...

            ANSWER

            Answered 2022-Feb-26 at 12:02

            We could create a mapping from "ID" to "NewID" and use it to modify column names:

            Source https://stackoverflow.com/questions/71276311

            QUESTION

            How to separate Camunda tables to a different schema?
            Asked 2022-Feb-24 at 05:56

            I want to separate Camunda tables to a different schema called camunda but even if I gave the schema-name and table-prefix, it still put all the tables under the public schema.

            Here's my application.yml;

            ...

            ANSWER

            Answered 2022-Feb-24 at 05:56

            Here is a working example for two instance which are using separate database schemas (cam1 and cam2) and not the public schema: https://github.com/rob2universe/two-camunda-instances

            Source https://stackoverflow.com/questions/71219044

            QUESTION

            How to convert json MySQL data into rows and column
            Asked 2022-Feb-23 at 09:26

            I have mysql table like this which contain id and json type column:

            id value 1 {"sys": "20", "dia": "110"} 2 {"bpm": "200"} 3 {"bpm": "123", "sys": "1", "dia": ""}

            Now, I want to have a MySQL query to which data should be as below in which id, val1 will contain keys of the json data and val2 will contain values of respective keys :

            id val1 val2 1 sys 20 1 dia 110 2 bpm 200 3 bpm 123 3 sys 1 3 dia

            Note : I am using MySQL 5.7 version and the keys inside the JSON object are not fixed. It can be any number.

            I want to know how I can achieve this using MySQL query

            Thanks in Advance!!!

            ...

            ANSWER

            Answered 2022-Feb-18 at 12:01

            QUESTION

            Using pyaudio to build a Metronome; wrong timing
            Asked 2022-Feb-08 at 18:29

            So I wanted to build a metronome and decided to use pyaudio. I know there are other ways but I want to make something else later with that.

            Thats my Code so far:

            ...

            ANSWER

            Answered 2022-Feb-08 at 18:16

            You want the play_audio function to be called every 60/bpm seconds, but the function call itself takes time: you need to read the file, open the stream, play the file (who knows how long it is) and close the stream. So that adds to the time from one click to the next.

            To fix this problem, you could try subtracting the time it takes to run the play_audio function from the time you sleep. You could also experiment with running play_audio on a separate thread.

            Source https://stackoverflow.com/questions/71038624

            QUESTION

            Why am I getting "Error processing transaction request: intrinsic gas too low" error when trying to add tUSDT to a particular account?
            Asked 2022-Jan-04 at 18:26

            I am trying to send test USDT to a particular account in Java using the following code:

            ...

            ANSWER

            Answered 2022-Jan-04 at 18:26

            My skills with Ethereum are still not sharp enough to give you a proper answer, but I hope you get some guidance.

            The error states that you are trying to transfer by a party A certain quantity in the name of another party B, to a third one C, but the amount you are trying to transfer, using transferFrom, is greater than the one party B approved party A to send.

            You can check the actual allowance between to parties using the method with the same name of your contract.

            Please, consider review this integration test from the web3j library in Github. It is different than yours but I think it could be helpful.

            Especially, it states that the actual transferFrom operation should be performed by the beneficiary of the allowance. Please, see the relevant code:

            Source https://stackoverflow.com/questions/70483315

            QUESTION

            getting a KeyNotFoundException on a key that appears to exist in a dictionary
            Asked 2021-Dec-25 at 22:29

            full error:

            ...

            ANSWER

            Answered 2021-Dec-25 at 14:11

            From what I can see, in your SongManager you are creating Dictionary ret, but not adding any values to. Instead, you are trying to directly assign values: ret[timings] = notes_enc[name];. Dictionary is not an array, you should use Add() method, like this: ret.Add(timings, notes_enc[name]);

            Source https://stackoverflow.com/questions/70480242

            QUESTION

            Webaudio timing performance
            Asked 2021-Nov-02 at 12:49

            The file below uses ToneJS to play a steam of steady 8th notes. According to the log of the timing, those 8th notes are precisely 0.25 seconds apart.

            However, they don't sound even. The time intervals between the notes are distinctly irregular.

            Why is it so? Is there anything that can be done about it? Or is this a performance limitation of Javascript/webaudio-api? I have tested it in Chrome, Firefox, and Safari, all to the same result.

            Thanks for any information or suggestions about this!

            ...

            ANSWER

            Answered 2021-Nov-02 at 12:49

            For a scheduled triggerAttackRelease, you should pass the time value as the third argument.

            Source https://stackoverflow.com/questions/69804550

            Community Discussions, Code Snippets contain sources that include Stack Exchange Network

            Vulnerabilities

            No vulnerabilities reported

            Install aiida-cp2k

            If you use pip, you can install it as:.

            Support

            Documentation for the calculation examples and features of the plugin.Make an issue for bug reports, questions and suggestions.AiiDA to learn about AiiDA.Cp2k to learn about CP2K.
            Find more information at:

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            Install
          • PyPI

            pip install aiida-cp2k

          • CLONE
          • HTTPS

            https://github.com/aiidateam/aiida-cp2k.git

          • CLI

            gh repo clone aiidateam/aiida-cp2k

          • sshUrl

            git@github.com:aiidateam/aiida-cp2k.git

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