CP2K tools & scripts
Project description
# cp2k-tools
Simple python scripts to somehow mangle CP2K output and generate some input
They can either be installed globally (as root) using:
```bash
git clone https://github.com/dev-zero/cp2k-tools.git
cd cp2k-tools
python setup.py install
```
or for a single user:
```bash
git clone https://github.com/dev-zero/cp2k-tools.git
cd cp2k-tools
python setup.py install --user
export PATH="${PATH}:${HOME}/.local/bin"
```
... in both cases you will get the following executables:
* ```extract_last_frame```
* ```generate_inputs```
* ```oq```
or even run them directly from the repository:
```bash
git clone https://github.com/dev-zero/cp2k-tools.git
cd cp2k-tools
PYTHONPATH=. python cp2k/cli.py [generate_inputs|extract_last_frame|oq] -h
```
# Available scripts
```
extract_last_frame.py [-h] [XYZINPUT] [XYZOUTPUT]
Extract the last frame from a XYZ file
Arguments:
XYZINPUT the XYZ file to read (otherwise stdin)
XYZOUTPUT the XYZ file to write (otherwise stdout)
Options:
-h --help
```
```
generate_inputs.py [-h] single TEMPLATE SNIPPET [OUTPUT] [COORDS]
generate_inputs.py [-h] batch TEMPLATE SNIPPETDIR OUTPUTDIR
Use the configuration in SNIPPET/SNIPPETDIR to generate cp2k input files
based on the template.
Arguments:
TEMPLATE the template to use for generating the input files
SNIPPET a single json file
SNIPPETDIR a directory with json files
OUTPUT the output file (otherwise standard output)
COORDS the coordinates output file (otherwise standard output)
OUTPUTDIR where to create the project directories
Options:
-h --help
```
```
oq.py [-hj] [-f FILE] QUERY
Extract data from cp2k output
Options:
-h --help
-f --file=FILE cp2k output file to read [default: -]
-j --json produce JSON output instead of pretty printed python objects
```
Simple python scripts to somehow mangle CP2K output and generate some input
They can either be installed globally (as root) using:
```bash
git clone https://github.com/dev-zero/cp2k-tools.git
cd cp2k-tools
python setup.py install
```
or for a single user:
```bash
git clone https://github.com/dev-zero/cp2k-tools.git
cd cp2k-tools
python setup.py install --user
export PATH="${PATH}:${HOME}/.local/bin"
```
... in both cases you will get the following executables:
* ```extract_last_frame```
* ```generate_inputs```
* ```oq```
or even run them directly from the repository:
```bash
git clone https://github.com/dev-zero/cp2k-tools.git
cd cp2k-tools
PYTHONPATH=. python cp2k/cli.py [generate_inputs|extract_last_frame|oq] -h
```
# Available scripts
```
extract_last_frame.py [-h] [XYZINPUT] [XYZOUTPUT]
Extract the last frame from a XYZ file
Arguments:
XYZINPUT the XYZ file to read (otherwise stdin)
XYZOUTPUT the XYZ file to write (otherwise stdout)
Options:
-h --help
```
```
generate_inputs.py [-h] single TEMPLATE SNIPPET [OUTPUT] [COORDS]
generate_inputs.py [-h] batch TEMPLATE SNIPPETDIR OUTPUTDIR
Use the configuration in SNIPPET/SNIPPETDIR to generate cp2k input files
based on the template.
Arguments:
TEMPLATE the template to use for generating the input files
SNIPPET a single json file
SNIPPETDIR a directory with json files
OUTPUT the output file (otherwise standard output)
COORDS the coordinates output file (otherwise standard output)
OUTPUTDIR where to create the project directories
Options:
-h --help
```
```
oq.py [-hj] [-f FILE] QUERY
Extract data from cp2k output
Options:
-h --help
-f --file=FILE cp2k output file to read [default: -]
-j --json produce JSON output instead of pretty printed python objects
```
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
cp2k-tools-0.0.9.tar.gz
(21.5 kB
view details)
Built Distribution
File details
Details for the file cp2k-tools-0.0.9.tar.gz
.
File metadata
- Download URL: cp2k-tools-0.0.9.tar.gz
- Upload date:
- Size: 21.5 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.13.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/41.0.0 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.6.5
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | ac815a8d9662941169d09664a8f0f2c4e6de3492f99fbaca08fe57d66fbc062a |
|
MD5 | 5b53fd55546757b86cc503c40b4cd21e |
|
BLAKE2b-256 | 6b4427e0b794405d0af7a9c8212bf88287734749127abe1120fca616119f1f38 |
File details
Details for the file cp2k_tools-0.0.9-py3-none-any.whl
.
File metadata
- Download URL: cp2k_tools-0.0.9-py3-none-any.whl
- Upload date:
- Size: 27.5 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/1.13.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/41.0.0 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.6.5
File hashes
Algorithm | Hash digest | |
---|---|---|
SHA256 | c29b46c70fd3590b5c30ae33847321195044d46ec28f29a2f2e4e7a9f950b751 |
|
MD5 | e9ecc026d9a5c10bac286bafb46b20d3 |
|
BLAKE2b-256 | 7ad7400a9f2fec12688e28cd84227411e5245a30a4aa41760a7d1b05b8d91d15 |