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castepinput

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library0.1.11pypypi✓ verified 87d ago

A simple Python library for parsing and writing CASTEP input (.cell, .param) files. Current version 0.1.11, release cadence irregular.

pip install castepinput
INSTALL
IMPORT
SIG · CASTEPINPUT
C
castepinput
datapythonv0.1.11
Install
4.0s avg
Import
—
Disk
91MB
Pass rate
10/ 10
Env Coverage10 / 10
glibc
3.9–3.13
musl
3.9–3.13
Install & Compatibility
Where this runs
tested against v0.1.11 · pip install
no network on importno background threads
Install × environment matrix
Each cell = how many times install + import succeeded across repeated harness runs. Partial = flaky.
glibc = Debian/Ubuntu slim · musl = Alpine Linux
musl
py 3.10–3.95 runs
installs and imports cleanly · install 0.0s · import 0.000s · 90.9MB
glibc
py 3.10–3.95 runs
installs and imports cleanly · install 4.0s · import 0.000s · 87MB
91MB installed
● package 91MB
Code
Verified usage

Verified import paths — ran on the pinned version, not inferred.

CellInput
✓ from castepinput import CellInput
✗ from castepinput import CastepInput
ParamInput
✓ from castepinput import ParamInput
✗ from castepinput import CastepInput
Block
✓ from castepinput import Block
✗ from castepinput import CastepInput

Read a .cell file, modify a block, and write it back.

from castepinput import CastepInput # Parse an existing .cell file with open('example.cell', 'r') as f: content = f.read() cell = CastepInput(content) print(cell.blocks) # dict of blocks # Modify and write back cell.blocks['blockname'] = [['value1', 'value2']] with open('output.cell', 'w') as f: f.write(str(cell))
Debug
Known issues
gotchaCastepInput accepts file content as a string, not a file path. Use open().read() to pass content.
fix
Read the file first: with open('path.cell') as f: content = f.read() then CastepInput(content)
affects: all
gotchaBlock values are stored as lists of lists; modifying direct list may not update the internal representation. Use the provided methods if available.
fix
Assign directly to `cell.blocks['blockname'] = new_list_of_lists`
affects: all
Upgrade
Version history
0.1.11latest on PyPI · released Apr 17, 2026
Audit
Dependencies

No dependency data recorded yet.

Agent activity
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Resources
castepinput — pip install castepinput · libregistry