pynta | automated workflow for reaction path exploration | BPM library
kandi X-RAY | pynta Summary
kandi X-RAY | pynta Summary
pynta is an automated workflow for reaction path exploration on metallic surfaces. The pynta code is designed to automatically characterize chemical reactions relevant to heterogeneous catalysis. In particular, it spawns and processes a large number of ab initio quantum chemistry calculations to study gas-phase reactions on crystal facets. It is designed to run on petascale and upcoming exascale machines. The code systematically places adsorbates on crystal facets, by enumerating the various unique crystal sites and considering the symmetry of the adsorbates and the surface. The structures are systematically perturbed, to try to investigate all possible adsorption geometries. Following this, the code performs modifications to these structures and searches for saddle points on the potential energy landscape in order to characterize the reactions these adsorbates can undergo. After a series of such calculations the code arrives at well-characterized reaction pathways, which can be in turn used to calculate rate coefficients and can be implemented in microkinetic mechanisms/models. pynta is designed to work with the workflow code balsam, which enables a seamless running of embarrassingly parallel computations on supercomputers. pynta includes several so-called apps that are run through balsam, and appear as one monolithic job submission in the queue system. Another level of parallelism is gained from the ab initio programs, which may or may not include GPU acceleration. We use the Atomic Simulation Environment (ASE) that enables coupling to a large variety of ab initio quantum chemistry codes.
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Top functions reviewed by kandi - BETA
- Create a minima vib
- Extract reactions and products from reaction
- Get all unique species symbols from a YAML file
- Get unique adorbate prefixes
- Calculate the index and bond index and bond indices
- Calculate the index of the connected atoms
- Converts a gratoms matrix to the corresponding indices
- Create relaxation jobs
- Calculate k points from a monkhorst distribution
- Get all reactions from a yaml file
- Main entry point
- Returns modified spin symbols
- Return a dictionary of species and reaction names
- Optimize the ads_refs
- Returns a gratoms
- Set the calculator
- Sets up the TSV
- Prepare the method after_ts
- Prepare the TS estimate for a given reaction
- Determine the dependencies of a given facet
- Plot the reactions
- Return a list of sites in the site
- Create a big - slab job
- Creates a unique TS file for each time step
- Get all unique images in a YAML file
- Convert the molecule to 3D
pynta Key Features
pynta Examples and Code Snippets
Community Discussions
Trending Discussions on BPM
QUESTION
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 08:50Remove the "MODE=LEGACY" from the url. Here is a working example:
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.
QUESTION
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 17:04You can loop through the rows and plot each segment like this:
QUESTION
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 11:07I 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)
QUESTION
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 12:02We could create a mapping from "ID" to "NewID" and use it to modify column names:
QUESTION
ANSWER
Answered 2022-Feb-24 at 05:56Here 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
QUESTION
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 diaNote : 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 12:01QUESTION
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 18:16You 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.
QUESTION
I am trying to send test USDT to a particular account in Java using the following code:
...ANSWER
Answered 2022-Jan-04 at 18:26My 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:
QUESTION
full error:
...ANSWER
Answered 2021-Dec-25 at 14:11From 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])
;
QUESTION
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 12:49For a scheduled triggerAttackRelease
, you should pass the time
value as the third argument.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install pynta
A queue system e.g. Slurm, PBS or Cobalt
An MPI e.g. OpenMPI
A math library e.g. OpenBlas/LAPACK or Intel's MKL
A compilier suite e.g. GCC or Intel
Make sure it works by running. 1.1.6 Install balsam using serial-mode-perf branch. Make sure it works by running tests posted on the balsam GitHub page.
Make sure it works by running:. If xTB-python still fails, try to install xtb and test xTB itself for any errors. Then, rebuild xTB-python on your system ignoring git submodule update --init and linking you current xTB installation.
using OpenBlas and GNU based compilers:
using MKL and Intel Compilers:
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