Issues

• Validate TOML configuration before ppstm_run starts runtime work

  enhancement
  Feature

  Probe-Particle/PPSTM#82 · Filter by author GianmarcoMidena opened on Aug 24, 2026

• Auto-scale tip-position chunking for NumPy and PyTorch dI/dV backends

  enhancement
  Feature

  Probe-Particle/PPSTM#81 · Filter by author GianmarcoMidena opened on Aug 24, 2026

• PyOpenCL becomes unusable after clEnqueueNDRangeKernel OUT_OF_RESOURCES

  bug
  Bug

  Probe-Particle/PPSTM#77 · Filter by author GianmarcoMidena opened on Aug 19, 2026

• PyOpenCL 2026.1.2 compiler cache fails on Python 3.12.13 with TypeError: %b requires a bytes-like object

  bug
  Bug

  Probe-Particle/PPSTM#76 · Filter by author GianmarcoMidena opened on Aug 19, 2026

• Sequential pyOpenCL dI/dV backend fails with OUT_OF_RESOURCES error when processing Si 7×7 spd sample orbitals

  performance
  Task

  Probe-Particle/PPSTM#75 · Filter by author GianmarcoMidena opened on Aug 17, 2026

• Automate test agreement of dI/dV backends vs official C++ backend on CuPc, FePc_Au, PTCDA_mol, TOAT

  testing
  Task

  Probe-Particle/PPSTM#73 · Filter by author GianmarcoMidena opened on Aug 12, 2026

• Add dI/dV regression tests for per-atom radial decay and d sample-orbital conductance gating

  testing
  Task

  Probe-Particle/PPSTM#72 · Filter by author GianmarcoMidena opened on Aug 12, 2026

• Benchmark branch strategies (late, early, branchless) in the OpenCL kernel cl/ProbeSTM_spd.cl

  Probe-Particle/PPSTM#59 · Filter by author GianmarcoMidena opened on Jul 24, 2026

• Extend PyTorch-Based GPU Acceleration to Full Scan Workflows

  Probe-Particle/PPSTM#58 · Filter by author GianmarcoMidena opened on Jul 21, 2026

• Enable CLI-based configuration for ppstm_run.py

  enhancement
  Feature

  Probe-Particle/PPSTM#57 · Filter by author GianmarcoMidena opened on Jul 17, 2026
  2

• Remove remaining global cut_min_ / cut_max_ state from ReadSTM.py

  Probe-Particle/PPSTM#56 · Filter by author GianmarcoMidena opened on Jul 13, 2026
  1

• GPU-accelerate dIdV_sp_sp_tilt

  enhancementperformance
  Feature

  Probe-Particle/PPSTM#52 · Filter by author GianmarcoMidena opened on Jun 24, 2026

• Document PP-STM simulation parameters

  documentationreproducibility
  Probe-Particle/PPSTM#51 · Filter by author GianmarcoMidena opened on Jun 24, 2026

• Benchmark dIdV runtimes

  performance
  Task

  Probe-Particle/PPSTM#50 · Filter by author GianmarcoMidena opened on Jun 16, 2026
  10

• Warn user about ignored TOML entries

  enhancement
  Probe-Particle/PPSTM#47 · Filter by author GianmarcoMidena opened on Jun 8, 2026

• small bugs

  Probe-Particle/PPSTM#37 · Filter by author LauriKurki opened on Sep 30, 2024

• Code reorganization

  Probe-Particle/PPSTM#34 · Filter by author ondrejkrejci opened on Sep 10, 2024

• Removing duplicates PPSTM_simple

  Probe-Particle/PPSTM#33 · Filter by author ondrejkrejci opened on Sep 10, 2024
  8

• Adding atoms to the npy and xsf format for fixed scan to PPSTM_simple.py

  Probe-Particle/PPSTM#32 · Filter by author ondrejkrejci opened on Sep 10, 2024
  

• Add automatic testing

  testing
  Probe-Particle/PPSTM#13 · Filter by author ondrejkrejci opened on Nov 29, 2022
  3

• Documentation

  documentation
  Probe-Particle/PPSTM#10 · Filter by author ondrejkrejci opened on Nov 24, 2022

• K-points: Using more than Gamma point for calculations in small unit cells

  enhancement
  Probe-Particle/PPSTM#9 · Filter by author ondrejkrejci opened on Nov 24, 2022
  

• Adding more combinations in spd-spd dI/dV method

  enhancement
  Probe-Particle/PPSTM#8 · Filter by author ondrejkrejci opened on Nov 24, 2022

• Tilting of the orbitals not in PPSTM_run.py

  enhancement
  Probe-Particle/PPSTM#7 · Filter by author ondrejkrejci opened on Nov 24, 2022
  1

  

• Automatic Rescalling intensities according to elements

  enhancement
  Probe-Particle/PPSTM#6 · Filter by author ondrejkrejci opened on Nov 24, 2022