FriendsofECCE

Issues somebody may already be working on are listed last. List everything by date

• Wayland: typed text not drawn in name prompts again (New Calculation/Project/Study), and Builder pane resize freezes

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  Difficulty 4/5 3-5 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#339 · Opened Oct 15, 2026

• Builder: Ctrl+S does not save after building with a Metal bond

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  Difficulty 4/5 3-5 days Newbie friendliness 28/100

  FriendsofECCE/ECCE#338 · 2 comments · Opened Oct 15, 2026

• Basis Set Tool: periodic table cut off on the right; elements 110-118 still have placeholder names

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  Difficulty 4/5 3-5 days Newbie friendliness 40/100

  FriendsofECCE/ECCE#337 · Opened Oct 15, 2026

• GROMACS editor after a run: internal file names, stale status, developer text

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  Difficulty 2/5 1-3 hours Newbie friendliness 70/100

  FriendsofECCE/ECCE#336 · 1 comment · Opened Oct 15, 2026

• Replace every plot: a new plot widget behind the 14 panels that use wxPlotCtrl

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  Difficulty 5/5 Over a week Newbie friendliness 8/100

  FriendsofECCE/ECCE#335 · Opened Oct 15, 2026

• GROMACS results: what a minimisation shows (pressure, step plots, energy format)

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  Difficulty 4/5 3-5 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#334 · 1 comment · Opened Oct 15, 2026

• Organizer: names with spaces are refused

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  Difficulty 2/5 1-3 hours Newbie friendliness 30/100

  FriendsofECCE/ECCE#333 · Opened Oct 15, 2026

• Verify: the input pane does not scroll the first time after a structure save from the Builder

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  Difficulty 4/5 3-5 days Newbie friendliness 30/100

  FriendsofECCE/ECCE#332 · 1 comment · Opened Oct 15, 2026

• Reaction studies are no longer offered under New (9.1.1): tell us if you use them

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  Difficulty 1/5 Under an hour Newbie friendliness 15/100

  FriendsofECCE/ECCE#331 · Opened Oct 14, 2026

• Reaction studies: smoke test, clearer names, and what replaces DirDyVTST (2008)

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  Difficulty 4/5 Over a week Newbie friendliness 15/100

  FriendsofECCE/ECCE#330 · 3 comments · Opened Oct 14, 2026

• CP2K: register the code, with a first editor, input generator and parser (periodic DFT+U geometry optimisation)

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  Difficulty 5/5 Over a week Newbie friendliness 8/100

  FriendsofECCE/ECCE#329 · 2 comments · Opened Oct 14, 2026

• Builder panes: column widens on Properties and stays wide; most panes cannot be collapsed (Windows)

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  Difficulty 4/5 3-5 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#328 · Opened Oct 14, 2026

• Structure Library: check, reorganise, π-ligands, navigation

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  Difficulty 5/5 Over a week Newbie friendliness 18/100

  FriendsofECCE/ECCE#327 · Opened Oct 14, 2026

• Builder: crash (SIGSEGV) when closing the window, after Log/Delete/metal-bond attempts

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  Difficulty 4/5 3-5 days Newbie friendliness 15/100

  FriendsofECCE/ECCE#326 · 1 comment · Opened Oct 14, 2026

• Builder: metal–π bonds cannot be made to ring carbons (Metal order still needs nubs)

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  Difficulty 4/5 3-5 days Newbie friendliness 40/100

  FriendsofECCE/ECCE#325 · 6 comments · Opened Oct 14, 2026

• Builder Build panel: redraw the bond-order and geometry icons; a periodic table button

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  Difficulty 4/5 3-5 days Newbie friendliness 35/100

  FriendsofECCE/ECCE#323 · 1 comment · Opened Oct 14, 2026

• Discoverability: first steps a new user has to be told about

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  Difficulty 5/5 Over a week Newbie friendliness 15/100

  FriendsofECCE/ECCE#321 · 9 comments · Opened Oct 14, 2026

• macOS: the molecule cannot be rotated in Select mode

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  Difficulty 4/5 3-5 days Newbie friendliness 30/100

  FriendsofECCE/ECCE#320 · 1 comment · Opened Oct 14, 2026

• Basis Set Tool: window taller than a 600 px screen

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  Difficulty 3/5 1-2 days Newbie friendliness 55/100

  FriendsofECCE/ECCE#319 · Opened Oct 14, 2026

• Register Machines: a code path is accepted on its file name alone

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  Difficulty 4/5 3-5 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#318 · Opened Oct 14, 2026

• ECCE-QM: implicit solvation (C-PCM/COSMO)

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  Difficulty 5/5 Over a week Newbie friendliness 15/100

  FriendsofECCE/ECCE#317 · Opened Oct 14, 2026

• Ideas for later (kept open)

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  Difficulty 5/5 Over a week Newbie friendliness 6/100

  FriendsofECCE/ECCE#314 · 1 comment · Opened Oct 13, 2026

• Draw natural bond orbitals (NBO, NLMO, NHO) from NBO's own orbital files

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  Difficulty 5/5 Over a week Newbie friendliness 18/100

  FriendsofECCE/ECCE#313 · 1 comment · Opened Oct 13, 2026

• Builder Clean: handle crowded complexes (e.g. Fe with six PPh3)

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  Difficulty 5/5 Over a week Newbie friendliness 35/100

  FriendsofECCE/ECCE#305 · Opened Oct 12, 2026

• MO diagram: on-the-fly fragment orbitals with ECCE-QM for casual diagrams

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  Difficulty 5/5 Over a week Newbie friendliness 35/100

  FriendsofECCE/ECCE#301 · Opened Oct 12, 2026

• Tutorial videos: planned list

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  Difficulty 4/5 3-5 days Newbie friendliness 48/100

  FriendsofECCE/ECCE#299 · Opened Oct 12, 2026

• ORCA: request and read the polarizability tensor

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  Difficulty 4/5 3-5 days Newbie friendliness 58/100

  FriendsofECCE/ECCE#282 · Opened Oct 11, 2026

• Theory/Runtype Details open at the screen's top-left corner, then jump next to the editor

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  Difficulty 4/5 3-5 days Newbie friendliness 55/100

  FriendsofECCE/ECCE#278 · 1 comment · Opened Oct 10, 2026

• Partial charges: read every scheme ORCA, Gaussian and NWChem provide, and show them like Mulliken

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  Difficulty 5/5 Over a week Newbie friendliness 30/100

  FriendsofECCE/ECCE#272 · 4 comments · Opened Oct 10, 2026

• JOSS paper on ECCE 9

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  Difficulty 4/5 3-5 days Newbie friendliness 35/100

  FriendsofECCE/ECCE#271 · 2 comments · Opened Oct 10, 2026

• Outreach: tell the codes' communities and the usual lists about ECCE

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  Difficulty 5/5 Over a week Newbie friendliness 35/100

  FriendsofECCE/ECCE#270 · 1 comment · Opened Oct 10, 2026

• Tutorial videos: screen recordings with a real voice, in English, Swedish, French and Spanish

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  Difficulty 5/5 Over a week Newbie friendliness 35/100

  FriendsofECCE/ECCE#269 · 8 comments · Opened Oct 10, 2026

• Accessibility: keyboard, screen readers, colour, scaling and contrast

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  Difficulty 5/5 Over a week Newbie friendliness 28/100

  FriendsofECCE/ECCE#267 · 3 comments · Opened Oct 10, 2026

• Help: "Your first calculation" as a hub with one walkthrough per code, and input/output format pages

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  Difficulty 5/5 Over a week Newbie friendliness 55/100

  FriendsofECCE/ECCE#264 · 2 comments · Opened Oct 10, 2026

• GROMACS: periodic molecules (bonded across the cell boundary), and a first-run walkthrough

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  Difficulty 4/5 3-5 days Newbie friendliness 30/100

  FriendsofECCE/ECCE#262 · 1 comment · Opened Oct 10, 2026

• GROMACS: included topology files (force-field folders such as min.ff/) are not collected

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  Difficulty 4/5 3-5 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#260 · 1 comment · Opened Oct 10, 2026

• Preferences: one place for where work is kept (this computer / server, data folder)

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  Difficulty 4/5 3-5 days Newbie friendliness 35/100

  FriendsofECCE/ECCE#259 · 4 comments · Opened Oct 10, 2026

• Windows installer (MSI) is slow

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  Difficulty 4/5 3-5 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#257 · 1 comment · Opened Oct 10, 2026

• Fragments: one definition (atoms, charge, multiplicity) for paramagnetic systems, MO guesses, counterpoise, MO diagrams and QM/MM

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  Difficulty 5/5 Over a week Newbie friendliness 12/100

  FriendsofECCE/ECCE#252 · Opened Oct 9, 2026

• Wikipedia: update the ECCE article and links from related articles

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  Difficulty 3/5 1-2 days Newbie friendliness 25/100

  FriendsofECCE/ECCE#251 · Opened Oct 9, 2026

• Web: view results in a browser; ECCE-QM in the browser (WebAssembly)

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  Difficulty 5/5 Over a week Newbie friendliness 8/100

  FriendsofECCE/ECCE#249 · Opened Oct 9, 2026

• Local broker with a remote data server (cloud/VM data server deployment)

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  Difficulty 5/5 Over a week Newbie friendliness 12/100

  FriendsofECCE/ECCE#246 · Opened Oct 8, 2026

• Register Machines: set up ssh key login to a compute machine (keychain-stored passphrase)

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  Difficulty 5/5 Over a week Newbie friendliness 12/100

  FriendsofECCE/ECCE#245 · Opened Oct 8, 2026

• GROMACS: Force Field Tool — per-part force-field assignment, compatibility checks, downloadable catalogue

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  Difficulty 5/5 Over a week Newbie friendliness 25/100

  FriendsofECCE/ECCE#242 · Opened Oct 7, 2026

• GROMACS: MINFF mineral force field (structure → atom types/charges → MD)

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  Difficulty 5/5 Over a week Newbie friendliness 25/100

  FriendsofECCE/ECCE#241 · 1 comment · Opened Oct 7, 2026

• Ball and Stick: 171 ms per frame for a 5184-atom water box (CPK: 20 ms)

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  Difficulty 4/5 3-5 days Newbie friendliness 48/100

  FriendsofECCE/ECCE#224 · 2 comments · Opened Oct 4, 2026

• Periodic table: general redesign

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  Difficulty 5/5 Over a week Newbie friendliness 25/100

  FriendsofECCE/ECCE#222 · Opened Oct 4, 2026

• DirDyVTST editor: functional redesign, and use as the basis for fragment calculations

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  Difficulty 5/5 Over a week Newbie friendliness 25/100

  FriendsofECCE/ECCE#221 · 2 comments · Opened Oct 4, 2026

• Rewrite the help, shown inside ECCE

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  Difficulty 5/5 Over a week Newbie friendliness 35/100

  FriendsofECCE/ECCE#219 · Opened Oct 4, 2026

• Electron density contour map in a plane (molecular plane or three atoms)

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  enhancement

  Difficulty 5/5 3-5 days Newbie friendliness 35/100

  FriendsofECCE/ECCE#215 · Opened Oct 1, 2026