Changelog¶

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[0.2.0]¶

SimpCalc class for generating SIMPSON input files from Python.
simulate_spectrum() convenience function with smart defaults (auto-calculates sw, offset, and ref from chemical shifts).
CPMAS pulse sequence template.
Support for custom pulse sequences via CustomPulseSequence.
Simpy unified data container with lazy FID/spectrum conversion and automatic ppm calculation.
.csdf (csdmpy) file format support.
Comprehensive test suite (61 tests).

Renamed SimpSim to SimpCalc.
Bumped minimum Python version to 3.10.
Replaced print() statements with warnings.warn() and logging.
Replaced bare except Exception: catches with specific exception types.
Added type hints and NumPy-style docstrings across all modules.
Made VASP OUTCAR parser (converter.py) more robust with clear error messages for missing sections.
DRY-ed up isotope data loading in utils.py.

Time unit conversion bug (* 10e3 should be * 1e3 for seconds to milliseconds).
generate_spinsys() double-wrapping mutation bug on repeated calls.
write_simp() had wrong parameter names and caused circular import.
from_spe() unnecessarily truncated spectral width with int().
add_spectra() accessed private _spe_data and crashed on FID-only input.
get_larmor_freq() had copy-pasted docstring from hz2ppm().
Uninitialized variables in read_spe() / read_fid() gave confusing errors on malformed files.

Tutorial on converting DFT structures to SIMPSON simulations.
Tutorial on reading and processing SIMPSON simulation results.
Added isotope data to convert from Hz to ppm.
Added SimpSim class to prepare SIMPSON input files.
Added read_vasp to convert VASP NMR tensors into a format readable by Soprano.
Templates for 90-degree pulse pulse_90 and no-pulse no_pulse experiments.