This release includes the following changes:
This release includes the following changes:
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