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Bug fix, backported from 9.0.
- Symmetry > Find, then the Calculation Editor showed the wrong molecule: after Find, the Calculation Editor showed too many atoms and electrons, for example water as H4O with 5 atoms and 12 electrons, methane with 17 atoms, benzene with 72. The electron count stored with the calculation was wrong in the same way; the generated input had the right atoms. The cause was a check in the symmetry program (genmol) that never skipped an atom already present; it dates from the original PNNL code. Fixed for molecules; periodic structures are unchanged.
Packages, each built on the system it is for:
| File | Built on | Install with |
|---|---|---|
ecce_8.18.10_amd64.deb |
Debian 13 (trixie) | sudo apt install ./ecce_8.18.10_amd64.deb |
ecce_8.18.10_ubuntu24.04_amd64.deb |
Ubuntu 24.04 | sudo apt install ./ecce_8.18.10_ubuntu24.04_amd64.deb |
ecce-8.18.10-1.x86_64.rpm |
Rocky Linux 9 | sudo dnf install epel-release && sudo dnf install ./ecce-8.18.10-1.x86_64.rpm |
Debian 13 tested: the teaching calculation set passes on this release. The fix itself was tested on 9.0 (water, methane, benzene; the Builder's Find followed by the Calculation Editor). The Ubuntu and RPM packages were built on their systems but not tested for this release. RHEL has no ActiveMQ package; see GETTING_STARTED: ActiveMQ on RHEL, Rocky and Fedora.