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

 by   aiidateam Python Version: 2.0.0b0 License: MIT

 by   aiidateam Python Version: 2.0.0b0 License: MIT

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 build file available, it has a Permissive License and it has low support. You can install using 'pip install aiida-cp2k' or download it from GitHub, PyPI.
AiiDA plugin for CP2K.
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Support
Quality
Quality
Security
Security
License
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kandi-support Support

  • aiida-cp2k has a low active ecosystem.
  • It has 16 star(s) with 22 fork(s). There are 7 watchers for this library.
  • There were 1 major release(s) in the last 6 months.
  • There are 7 open issues and 38 have been closed. On average issues are closed in 58 days. There are 4 open pull requests and 0 closed requests.
  • It has a neutral sentiment in the developer community.
  • The latest version of aiida-cp2k is 2.0.0b0
aiida-cp2k Support
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aiida-cp2k Support
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quality kandi Quality

  • aiida-cp2k has 0 bugs and 0 code smells.
aiida-cp2k Quality
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aiida-cp2k Quality
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securitySecurity

  • 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.
aiida-cp2k Security
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aiida-cp2k Security
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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.
aiida-cp2k License
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aiida-cp2k License
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buildReuse

  • aiida-cp2k releases are available to install and integrate.
  • Deployable package is available in PyPI.
  • Build file is available. You can build the component from source.
  • Installation instructions, examples and code snippets are available.
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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.

        Get all kandi verified functions for this library.

        aiida-cp2k Key Features

        The CP2K plugin for the AiiDA workflow and provenance engine.

        aiida-cp2k Examples and Code Snippets

        See all related Code Snippets

        Community Discussions

        Trending Discussions on BPM
        • Camunda embedded with H2: Cockpit Login fails
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        • Camunda Application not starting up on docker container
        • Renaming some part of columns of dataframe with values from another dataframe
        • How to separate Camunda tables to a different schema?
        • How to convert json MySQL data into rows and column
        • Using pyaudio to build a Metronome; wrong timing
        • Why am I getting "Error processing transaction request: intrinsic gas too low" error when trying to add tUSDT to a particular account?
        • getting a KeyNotFoundException on a key that appears to exist in a dictionary
        • Webaudio timing performance
        Trending Discussions on BPM

        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:
        app:
          datasource-camunda:
            jdbcUrl: jdbc:h2:./h2/test;MODE=LEGACY
        camunda:
          bpm:
            database:
              schema-update: true
            auto-deployment-enabled: true
        

        and as Java-Configuration:

        @Bean("camundaBpmDataSource")
        @ConfigurationProperties
        public DataSource camundaDataSource() {
          return DataSourceBuilder.create().build();
        }
        
        @Bean
        public PlatformTransactionManager camundaBpmTransactionManager(DataSource datasource) {
          return new DataSourceTransactionManager(datasource)
        }
        

        The camunda engine is not configured explicitly since I used the appropriate starter and let Spring auto configured it. As a result the resulting setup should look very similar to the embedded camunda h2 configuration showed here: https://docs.camunda.org/get-started/spring/embedded-process-engine/

        The application runs good with this setup. No problems with the application at all, but I faced an issue while logging in to the camunda cockpit. Login succeeds but then I see an error in the login mask saying:

        Login Failed

        An exception occured in the persistence layer. Please check the server logs for a detailed message and the entire exception stack trace

        
        
        Caused by: org.h2.jdbc.JdbcSQLNonTransientException: Unbekannter Datentyp: "?2"
        
        Unknown data type: "?2"; SQL statement:
        
        SELECT
        
            CASE
        
         
        
             
        
               
        
                WHEN
        
                  
        
                   
        
                  EXISTS
        
                  
        
                    (SELECT
        
                            A.RESOURCE_ID_
        
                     FROM
        
                            ACT_RU_AUTHORIZATION A
        
                     WHERE
        
                            A.TYPE_ = 1
        
                     AND
        
                            A.USER_ID_ = ?
        
                     AND
        
                            BITAND(A.PERMS_,?) = ?
        
                     AND
        
                            A.RESOURCE_TYPE_ = ?
        
                     AND
        
                            A.RESOURCE_ID_ =  ? )
        
                THEN 1
        
              
        
         
        
             
        
               
        
         
        
             
        
              WHEN
        
                EXISTS
        
                  (SELECT
        
                          ID_
        
                   FROM
        
                          ACT_RU_AUTHORIZATION A
        
                   WHERE
        
                          A.TYPE_ = 1
        
                   AND
        
                          A.USER_ID_ = ?
        
                   AND
        
                          BITAND(A.PERMS_,?) = ?
        
                   AND
        
                          A.RESOURCE_TYPE_ = ?
        
                   AND
        
                          A.RESOURCE_ID_ = '*')
        
                THEN 1
        
         
        
             
        
               
        
         
        
              ELSE
        
                  (
        
                  SELECT
        
                    CASE
        
                      
        
         
        
                       
        
                         
        
                          WHEN
        
                            
        
                             
        
                            EXISTS
        
                            
        
                              (SELECT
        
                                      A.RESOURCE_ID_
        
                               FROM
        
                                      ACT_RU_AUTHORIZATION A
        
                               WHERE
        
                                      A.TYPE_ = 1
        
                               AND
        
                                      A.GROUP_ID_ IN  (  ? )
        
                               AND
        
                                      BITAND(A.PERMS_,?) = ?
        
                               AND
        
                                      A.RESOURCE_TYPE_ = ?
        
                               AND
        
                                      A.RESOURCE_ID_ =  ? )
        
                          THEN 1
        
                        
        
         
        
                       
        
                         
        
         
        
                       
        
                        WHEN
        
                          EXISTS
        
                            (SELECT
        
                                    ID_
        
                             FROM
        
                                    ACT_RU_AUTHORIZATION A
        
                             WHERE
        
                                    A.TYPE_ = 1
        
                             AND
        
                                    A.GROUP_ID_ IN  (  ? )
        
                             AND
        
                                    BITAND(A.PERMS_,?) = ?
        
                             AND
        
                                    A.RESOURCE_TYPE_ = ?
        
                             AND
        
                                    A.RESOURCE_ID_ = '*')
        
                          THEN 1
        
         
        
                       
        
                         
        
         
        
                        ELSE (
        
                              SELECT
        
                                CASE
        
                      
        
                                  
        
                                   
        
                                    WHEN
        
                                      
        
                                       
        
                                      EXISTS
        
                                      
        
                                        (SELECT
        
                                                A.RESOURCE_ID_
        
                                         FROM
        
                                                ACT_RU_AUTHORIZATION A
        
                                         WHERE
        
                                                A.TYPE_ = 0
        
                                         AND
        
                                                A.USER_ID_ = '*'
        
                                         AND
        
                                                BITAND(A.PERMS_,?) = ?
        
                                         AND
        
                                                A.RESOURCE_TYPE_ = ?
        
                                         AND
        
                                                A.RESOURCE_ID_ =  ? )
        
                                    THEN 1
        
                                  
        
         
        
                                 
        
                                   
        
         
        
                                 
        
                                  WHEN
        
                                    EXISTS
        
                                      (SELECT
        
                                              ID_
        
                                       FROM
        
                                              ACT_RU_AUTHORIZATION A
        
                                       WHERE
        
                                              A.TYPE_ = 0
        
                                       AND
        
                                              A.USER_ID_ = '*'
        
                                       AND
        
                                              BITAND(A.PERMS_,?) = ?
        
                                       AND
        
                                              A.RESOURCE_TYPE_ = ?
        
                                       AND
        
                                              A.RESOURCE_ID_ = '*')
        
                                    THEN 1
        
         
        
                                  
        
                                   
        
         
        
                                 
        
                                  ELSE
        
                                  
        
                                   
        
                                    null
        
                                  
        
         
        
                      
        
                                END
        
                        )
        
                      
        
                    END
        
              )
        
            END [50004-210]
        
                    at org.h2.message.DbException.getJdbcSQLException(DbException.java:573) ~[h2-2.1.210.jar:2.1.210]
        
                    at org.h2.message.DbException.getJdbcSQLException(DbException.java:496) ~[h2-2.1.210.jar:2.1.210]
        
                    at org.h2.message.DbException.get(DbException.java:227) ~[h2-2.1.210.jar:2.1.210]
        

        I already took a look into the database and saw all tables where created sucesfully, so does anybody faced a similar issue?

        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

        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
        • pip install aiida-cp2k

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

        • gh repo clone aiidateam/aiida-cp2k

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

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