Latest · Version 5.0 (Build 5428)

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Pre-built apps for macOS and Windows, plus source code, the manual, and example files.

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Old versions

VersionManualmacOSWindowsLinuxCode
4.2.0 (4703)📖⛔️⛔️⛔️⬇️
4.1.0 (3322)📖⬇️⬇️⛔️⬇️
4.0.0 (3116)📖⬇️⬇️⛔️⬇️
3.1.0 (3100)📖⬇️⛔️⛔️⬇️
3.0.0 (2314)📖⬇️⬇️⬇️⬇️
2.1.0 (2026)📖⬇️⬇️⛔️⬇️
2.0.1 (1516)📖⬇️⬇️⛔️⬇️
2.0.0 (1510)📖⬇️⛔️⛔️⬇️
1.0.0 (410)📖⬇️⬇️⬇️⬇️
0.6.0 (409b)⛔️⛔️⛔️⛔️⬇️
0.3.0 (408b)⛔️⛔️⛔️⛔️⬇️

Update history

v5.0.0 · Build 5428

  1. New: Natural Resonance Theory (NRT) analysis module.
  2. New: NBO-dissected NICS (NICSπ) for SP- and 2D-NICS outputs.
  3. New: Geometry operations now supported for Type-I and Type-II files.
  4. 3D NICS: generate input grid points directly from .cube files.
  5. 3D NICS: added parsing and post-processing for outputs generated from the above inputs.
  6. Added support for appending extra keywords at the end of input files.
  7. Added import support for Gaussian .cube files.
  8. Improved SP-NICS input dialog.
  9. Improved INICS input dialog.
  10. BLA module now includes a new color map for bond-length distribution.
  11. Improved 3D visualization performance and stability.
  12. Fixed crash when saving .txt files on Windows.
  13. Added informative pop-up messages.
  14. Fixed bug affecting strictly planar molecules.

v4.2.0 · Build 4703

  1. SP-NICS: Fixed the bug where Bq atoms could not be properly added when the molecular plane is slightly deviated from a Cartesian plane.
  2. 2D-NICS: Now users can specify the range of the color map for the heatmap plot.

v4.1.0 · Build 3322

  1. Added the functionality to calculate the HOMER index.
  2. Added HOMA parameters for B–B, B–C and N–S bonds.
  3. Changed the naming of “NICS scan” to “NICS-XY-Scan”.
  4. Added Appendix V and VI in the user manual.

v4.0.0 · Build 3116

  1. Fixed the issue of the HOMA interface not outputting results.
  2. Fixed the problem of overlapping HOMA values or program crashing when calculating HOMA for large cyclic and spherical molecules.
  3. Ignored monocycles composed of more than 10 atoms.
  4. Fixed the issue of being unable to read Gaussian input files with custom basis sets.
  5. Fixed the issue of being unable to read .pdb files converted from .cif through Mercury.
  6. Added the functionality to generate INICS input files.
  7. Added the functionality to process INICS output files generated from INICS input files by py.Aroma 4.
  8. Added the functionality to calculate BLA values.
  9. Added the functionality to calculate NICS_ZZ for twisted/tilted rings and rings not in the XY plane.
  10. Fixed the element symbol error: Ym → Tm.
  11. Integrated the functionality of py.NMR.
  12. Added some pop-up information.

v3.1.0 · Build 3100

  1. Now the program can recognize chordless monocycles.
  2. Improved reliability for adding ghost atoms for distorted cycles.

v3.0.0 · Build 2314

  1. Fully re-wrote code with an all-new GUI, powered by PyQt6.
  2. Added BLA, HOMA and POAV functions.
  3. Combined the CSIgen module.
  4. Added more functions for 2D and 3D NICS analyses.
  5. Added a 1D NICS scan function.
  6. In the 3D NICS module, users can also access the 2D NICS module.

v2.1.0 · Build 2026

  1. Fixed the issue of scientific notation of Cartesian coordinates in Gaussian input files.

v2.0.1 · Build 1516

  1. Fixed a minor bug.

v2.0.0 · Build 1510

  1. A new graphical user interface (GUI) is available for py.Aroma.
  2. HOMA calculation function was removed.
  3. Improved sufficiency of 2D-NICS plotting.

v1.0.0 · Build 410

  1. Improved stability.
  2. Typos fixed in the main program.
  3. Performance testing carried out on seven platforms.

v0.6.0 · Build 409b

  1. The HOMAcalc module has been added into the main program for HOMA calculation.
  2. This version is a beta release.

v0.3.0 · Build 408b

  1. The basic functions of ICSSgen, ICSScsv, ICSSgen3D, ICSScub3D and NICSgen are combined into py.Aroma.
  2. This version is a beta release.