dpdata | Manipulating multiple atomic simulation data formats | Data Visualization library

by deepmodeling Python Version: 0.2.19 License: LGPL-3.0

X-Ray Key Features Code Snippets(3)Community Discussions(3)Vulnerabilities Install Support

kandi X-RAY | dpdata Summary

dpdata is a Python library typically used in Analytics, Data Visualization applications. dpdata has no bugs, it has no vulnerabilities, it has build file available, it has a Weak Copyleft License and it has low support. You can install using 'pip install dpdata' or download it from GitHub, PyPI.

dpdata is a python package for manipulating DeePMD-kit, VASP, LAMMPS data formats. dpdata only works with python 3.x.

Support

Quality

Security

License

Reuse

Support

dpdata has a low active ecosystem.

It has 122 star(s) with 91 fork(s). There are 7 watchers for this library.

There were 2 major release(s) in the last 6 months.

There are 20 open issues and 36 have been closed. On average issues are closed in 41 days. There are 9 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of dpdata is 0.2.19

Quality

dpdata has 0 bugs and 0 code smells.

Security

dpdata has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

dpdata code analysis shows 0 unresolved vulnerabilities.

There are 0 security hotspots that need review.

License

dpdata is licensed under the LGPL-3.0 License. This license is Weak Copyleft.

Weak Copyleft licenses have some restrictions, but you can use them in commercial projects.

Reuse

dpdata 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.

dpdata saves you 6993 person hours of effort in developing the same functionality from scratch.

It has 14486 lines of code, 520 functions and 100 files.

It has medium code complexity. Code complexity directly impacts maintainability of the code.

Top functions reviewed by kandi - BETA

kandi has reviewed dpdata and discovered the below as its top functions. This is intended to give you an instant insight into dpdata implemented functionality, and help decide if they suit your requirements.

Reads and parses a csv file
Analyze a block of cell coordinates
Append a new system to the data
Replace atoms
Convert a folder into a system data structure
Parse the string representation of the system
Generate a dictionary of system data
Extract box information from a LMP file
Split a list of dump lines into blocks
Parse the ATOMS header
Load a set of coordinates from folder
Load data from file
Get a frame from a file
Register format methods
Compute rdf of a cell
Return a MultiSystems object based on the given parameters
Return the system data as a dictionary
Return a labeled system
Return a copy of the LabeledSystem
Returns a LabeledSystem object
Compute the msd of a system
Load a file into a list of lines
Get box info from lmp file
Compute the coordinates of atoms in cell_types
Split a trajectory into lines
Return a set of supported formats
Remove a protection layer
Convert a box to lohi
Get the atype from the ATOMS file
Convert to a MultiSystems object

Get all kandi verified functions for this library.

dpdata Key Features

No Key Features are available at this moment for dpdata.

dpdata Examples and Code Snippets

Quick start,Load data

Python

Lines of Code : 40

License : Weak Copyleft (LGPL-3.0)

Copy

d_poscar = dpdata.System('POSCAR', fmt = 'vasp/poscar')

d_poscar = dpdata.System('my.POSCAR')

d_outcar = dpdata.LabeledSystem('OUTCAR')

# load data

xyz_multi_systems = dpdata.MultiSystems.from_file(file_name='tests/xyz/xyz_unittest.xyz',fmt='quip

Quick start,perturb

Python

Lines of Code : 5

License : Weak Copyleft (LGPL-3.0)

Copy

perturbed_system = dpdata.System('./POSCAR').perturb(pert_num=3, 
    cell_pert_fraction=0.05, 
    atom_pert_distance=0.6, 
    atom_pert_style='normal')
print(perturbed_system.data)

Quick start,Dump data

Python

Lines of Code : 5

License : Weak Copyleft (LGPL-3.0)

Copy

d_outcar.to('lammps/lmp', 'conf.lmp', frame_idx=0)

d_outcar.to('vasp/poscar', 'POSCAR', frame_idx=-1)

d_outcar.to('deepmd/raw', 'dpmd_raw')

dpdata.LabeledSystem('OUTCAR').to('deepmd/raw', 'dpmd_raw')

dpdata.LabeledSystem('OUTCAR').sub_system([0,-

Community Discussions

Trending Discussions on dpdata

Android Mvvm, app with more than one activity

DataGridView Cellcolor

Subquery in SUM function

QUESTION

Android Mvvm, app with more than one activity

Asked 2020-Dec-11 at 09:38

i am new in android, i am working on an app that retrieve data from server using retrofit and kodein and MvvM in kotlin i set a Navigation drawer in my app and the purpose is that when i click on the item of navigation drawer new activity opens and in this activity i want show recyclerview but when new activty opens recyclerview cant set listitem on recycler i debug my code in my repositories and viewmodel class and i see that they received data i debug my code in new activty and i see that viewmodel cant receive those data and set a invalid icon next to my code in viewmodel.observe

this is my repository class:

...

ANSWER

Answered 2020-Dec-03 at 13:06

i fixed it myself i put repositorie and viewmodel in companion object and instead of creating new viewmodel in newactivity i called viewmodel of MainActivity

this id for MainActivty:

Source https://stackoverflow.com/questions/65086560

QUESTION

DataGridView Cellcolor

Asked 2020-Jan-08 at 11:42

I want that the color is changed directly when the Status changes. In this Version the color changes after MessageBox.Show(). Why? Please help:)

...

ANSWER

Answered 2020-Jan-08 at 11:42

Try adding Dgv_Data_List.Invalidate(); after setting the color to make the program redraw.

Source https://stackoverflow.com/questions/59641892

QUESTION

Subquery in SUM function

Asked 2017-May-23 at 09:46

I'd like to accomplish something like:

...

ANSWER

Answered 2017-May-23 at 08:59

Error was, if you are selecting a column and giving it an alias in select statement, you cannot use that alias as column in the same select statement

Try this:-

Source https://stackoverflow.com/questions/44129911

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

Vulnerabilities

No vulnerabilities reported

Install dpdata

One can download the source code of dpdata by. then use setup.py to install the module. dpdata can also by install via pip.
This section gives some examples on how dpdata works. Firstly one needs to import the module in a python 3.x compatible code. The typicall workflow of dpdata is.
Load data from vasp or lammps or deepmd-kit data files.
Manipulate data
Dump data to in a desired format

Support

For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .

Find more information at: