PUPIL / News: Recent posts

This release includes the following changes:

• PUPIL binaries and libraries built have moved to CMake tool.
• Communication between distributed PUPIL binaries has moved
  from CORBA (deprecated within Java vendor releases starting
  on version 11.0) to RMI, which is native to Java.
• MNDO97 interface has been removed.
• Compatibility check with new versions of external software.
• Added new tests and novel testing mechanisms through CTest.

This release includes the following changes:

• New user-friendly interface of partitioning rules dialogue.
• New Fixed link-pair rule has been added to the partitioning rules.
• "Load/Save" feature in partitioning rules.
• Partitioning rules are evaluated at each simulation step only
  when distance-based partitioning rules are required.
• Feature Request Fixed: 3083253. Link atoms
• Feature Request Fixed: 3026603. For discussion: Location of partitioning
  rules and charge
• Feature Request Fixed: 3026602. Default location shown to the user in
  Open dialogues
• Feature Request Fixed: 3026601. "Import/Export" feature in partitioning
  rules
• Feature Request Fixed: 3026600. "Save" feature in partitioning rules
• Feature Request Fixed: 3026595. Point of contact
• Feature Request Fixed: 3026543. Input file names other than data.xml

This release includes the following changes:

- Added support for Mac OS (Darwin).
- New Pupil intallation using Autoconf and Automake.
- Created the mailing list "pupil-users".
- Bug Fixed: 3083240. LocalExecutor not reporting stack traces on Exception.
- Bug Fixed: 3083237. Orphaned semaphore sets left by stubQM or stubDI.
- Bug Fixed: 3037853. Bad assignment of inptraj file in Amber interface.
- Bug Fixed: 3026598. Case sensitive element matching.
- Bug Fixed: 3022646. Semiempirical methods does not run.
- Bug Fixed: 3015029. New inpcrd file reading problem.
- Bug Fixed: 3014870. "Error reading rules" when visiting Gaussian setup twice.
- Bug Fixed: 3000025. Inpcrd file reading problem.
- Bug Fixed: 2987860. Large systems cause a crash in sander.
- Bug Fixed: 2979608. Problem reading terminal glycine residue.
- Bug Fixed: 2979605. Menus invisible on Mac.
- Bug Fixed: 2970814. Error adding object to memory structure.

This release includes the following changes:
- New deMon2k interface for PUPIL.
- New NWChem interface for PUPIL.
- New parallel MPI shell template to run those new added programs in parallel.
- New PCFORCE program to calculate Forces over Point charges due to electron density from QZ (using Cube file) working for NWChem and deMon2k only.
- Added some additional tests for NWChem and deMon2k.
- New implementation of a more efficient "quantum zone-point charge" force correction for the PUPIL-Gaussian03 interface. Electrostatic field at the point charges obtained from Gaussian03.
- Added JVM memory management from PUPIL client interface.
- Pupil user manual revised.

- New revised manual v2.3
- New PUPIL Tutorial: "Using PUPIL to postprocess a MD trajectory obtained by Amber with a QM method from Gaussian03"
http://pupil.sourceforge.net/tutorials/AmberGaussianPostprocess/index.html

This is a bugfix release, and includes the following changes:
* Fixed a bug when killing PUPIL-workers
* Fixed a bug in generating forces over MM atoms from interaction with electronic density from cube file
* Implemented a "Terminating status" in libPUPIL.so
* Revised manual
* General language revision