ONCVPSP | Optimized Norm-Conserving Vanderbilt Pseudopotential
kandi X-RAY | ONCVPSP Summary
kandi X-RAY | ONCVPSP Summary
ONCVPSP is a Python library. ONCVPSP has no bugs, it has no vulnerabilities and it has low support. However ONCVPSP build file is not available. You can download it from GitHub.
Although ultrasoft pseudopotential (USPP) and PAW pseudopotential are very powerful pseudopotentials for plane-wave based DFT calculatons, norm-conserving pseudopotentials (NCPP) are still important for many advanced calculatons such as Wannier functions or GW calculatons. Optimized Norm-Conserving Vanderbilt Pseudopotential (ONCVPSP) is an accurate and inexpansive NCPP: Currnetly there are two major ONCVPSP database, one is provided by ABINIT's official website: The other one is provided by sg15 database: The former is in psp8 format which is not compatible with Quantum Espresso (QE). The later is already in UPF format but these ONCVPSPs do not contain the PSWFC section (wave functions in PSP) which is required by projwfc.x, the code in QE to calculate PDOS and fatband, to project. As a result, neither of them is fully compatible with QE and, more importantly, neither one provide fully-relativisitc version (needed for spin-orbit coupling). In short, you will always need to regenerate your own ONCVPSP in most QE calculatons especially when it comes to spin-orbit coupling. That's why I create the project.
Although ultrasoft pseudopotential (USPP) and PAW pseudopotential are very powerful pseudopotentials for plane-wave based DFT calculatons, norm-conserving pseudopotentials (NCPP) are still important for many advanced calculatons such as Wannier functions or GW calculatons. Optimized Norm-Conserving Vanderbilt Pseudopotential (ONCVPSP) is an accurate and inexpansive NCPP: Currnetly there are two major ONCVPSP database, one is provided by ABINIT's official website: The other one is provided by sg15 database: The former is in psp8 format which is not compatible with Quantum Espresso (QE). The later is already in UPF format but these ONCVPSPs do not contain the PSWFC section (wave functions in PSP) which is required by projwfc.x, the code in QE to calculate PDOS and fatband, to project. As a result, neither of them is fully compatible with QE and, more importantly, neither one provide fully-relativisitc version (needed for spin-orbit coupling). In short, you will always need to regenerate your own ONCVPSP in most QE calculatons especially when it comes to spin-orbit coupling. That's why I create the project.
Support
Quality
Security
License
Reuse
Support
ONCVPSP has a low active ecosystem.
It has 34 star(s) with 23 fork(s). There are 5 watchers for this library.
It had no major release in the last 6 months.
ONCVPSP has no issues reported. There are 1 open pull requests and 0 closed requests.
It has a neutral sentiment in the developer community.
The latest version of ONCVPSP is current.
Quality
ONCVPSP has 0 bugs and 0 code smells.
Security
ONCVPSP has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
ONCVPSP code analysis shows 0 unresolved vulnerabilities.
There are 0 security hotspots that need review.
License
ONCVPSP does not have a standard license declared.
Check the repository for any license declaration and review the terms closely.
Without a license, all rights are reserved, and you cannot use the library in your applications.
Reuse
ONCVPSP releases are not available. You will need to build from source code and install.
ONCVPSP has no build file. You will be need to create the build yourself to build the component from source.
ONCVPSP saves you 69 person hours of effort in developing the same functionality from scratch.
It has 180 lines of code, 10 functions and 3 files.
It has high code complexity. Code complexity directly impacts maintainability of the code.
Top functions reviewed by kandi - BETA
kandi has reviewed ONCVPSP and discovered the below as its top functions. This is intended to give you an instant insight into ONCVPSP implemented functionality, and help decide if they suit your requirements.
- Generate onCV PSP
- Return a list of line numbers that match keywords
- Generate input file
- Extract a psp8 file from a psp8 file
Get all kandi verified functions for this library.
ONCVPSP Key Features
No Key Features are available at this moment for ONCVPSP.
ONCVPSP Examples and Code Snippets
No Code Snippets are available at this moment for ONCVPSP.
Community Discussions
No Community Discussions are available at this moment for ONCVPSP.Refer to stack overflow page for discussions.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install ONCVPSP
You can download it from GitHub.
You can use ONCVPSP 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.
You can use ONCVPSP 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.
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 .
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