Input file writers and output file parsers for the density functional theory code CASTEP.
Project description
castep-parse
Input file writers and output file readers for the density functional theory code CASTEP.
Installation
pip install castep-parse
Notes
This code has generally been used for task=singlepoint and task=geometryoptimisation simulations. Consequently, input and output files associated with other simulation types are not yet supported.
Functionality
Readers:
- ✅
read_castep_file - ️✅
read_geom_file - ✅
read_cell_file - ✅
read_output_files
Writers:
- ✅
write_cell_file - ✅
write_input_files
Utilities:
- ✅
map_species_to_castep - ✅
get_castep_cell_constraints
Examples
Do something useful
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file castep-parse-0.2.3.tar.gz.
File metadata
- Download URL: castep-parse-0.2.3.tar.gz
- Upload date:
- Size: 19.9 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.1.1 pkginfo/1.5.0.1 requests/2.23.0 setuptools/46.1.3.post20200325 requests-toolbelt/0.9.1 tqdm/4.45.0 CPython/3.8.2
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
91472357c7444a5509cf7b268395f83c3207864098dd93abb704f6f490ec46dd
|
|
| MD5 |
ac5d82fa694e168891807d67fbe684e4
|
|
| BLAKE2b-256 |
d7fef5a7ddcdfcf0f45b567acd81cd22ec64dbd6f284027201d54beff6d71ac4
|
File details
Details for the file castep_parse-0.2.3-py3-none-any.whl.
File metadata
- Download URL: castep_parse-0.2.3-py3-none-any.whl
- Upload date:
- Size: 25.7 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.1.1 pkginfo/1.5.0.1 requests/2.23.0 setuptools/46.1.3.post20200325 requests-toolbelt/0.9.1 tqdm/4.45.0 CPython/3.8.2
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
87d1ef5152cb589c9b425e9cf007234a67e7d5d4fb1df29876369d950c9cf379
|
|
| MD5 |
559aca24bfe148c0c4d838c9bdbbe6cc
|
|
| BLAKE2b-256 |
5e27eca7cd9fb1135f3ba20216e3e2c406a073f62e1b772e3bc1db9c4609c160
|
