General

Profile

David van der Spoel

Issues

Projects

Activity

10/12/2019

10:14 PM GROMACS Revision c52aa903: Fixed bug initializing reverse name lookup
Change-Id: I5730b5cb5450a6a692810fdd1d47fe88c031c58e

10/10/2019

08:45 PM GROMACS Revision 67c44f4d: Removed spurious include
Change-Id: I0bdcb4e075f93d8fe03b98523bf8f75b73ef729c
08:40 PM GROMACS Revision b5ddc7dc: Merge branch 'alexandria' of ssh://gerrit.gromacs.org:29418/gromacs into alexandria
Change-Id: Ib86bda12c4d4b4310119f676d5db31bb9186be6a
08:40 PM GROMACS Revision 505b7f46: Fixed conflicts
Change-Id: I7f4a2ed48ba96b585d63903f0a4f9408e606db8c
08:40 PM GROMACS Revision 8fd2c83f: New test program.
Change-Id: I03e95eee4478ebe27939e2789237db91b1bf5cb8
08:04 PM GROMACS Revision 5b97d176: Renamed gauss2molprop to qm2molprop.
Added more checking when doing string conversions
to double, since e.g. Psi4 write more digits than a
double can cont...
01:42 PM GROMACS Revision 92ef5a70: Added code to read psi4 files.
Change-Id: I2c0ea8019fe10fc88aa69ef2efd64963f6875649

10/07/2019

08:01 PM GROMACS Revision e2d79e69: Added tests for atomtype generation by openbabel.
Change-Id: Ic5739f56ebb277ca492ba95ea01a06d5eae8a7e8
10:49 AM GROMACS Revision 0944221b: Fixed tests for cleanups of pointer to vector
Change-Id: I4c2a419eaca36e5b2138ea5e2601707effa212ab

10/03/2019

09:45 PM GROMACS Revision 9d114568: Added some support fo reading Psi4 files.
TODO:
- Read energies
- Read dipoles
- Support for gzipped files.
- Add tests
Change-Id: Id54d7b26b6d94e60f97a755d9d...

Also available in: Atom