Comments (9)
Original comment by [email protected]
on 5 Nov 2011 at 3:36
- Added labels: Milestone-Release1.3
- Removed labels: Milestone-Release1.0
from ctp.
This code should run on a supercomputer architecture, since it dose analysis of
large dump files. As few dependencies as possible = no csg_call.
Original comment by [email protected]
on 5 Nov 2011 at 9:29
from ctp.
I just want to avoid duplication on shell functions (currently die,
do_external, enable_logging, ..) Some functions could also be removed.
As csg_call only depends on bash, as ctp_dipro does, so it adds no extra
dependencies.
Original comment by [email protected]
on 5 Nov 2011 at 4:23
- Added labels: Priority-Low
- Removed labels: Priority-Medium
from ctp.
As I see it, we can strip everything from ctp_dipro, except for --monomer,
--dimer, --check, and --write. Everything else is just a leftover from copying
some csg base script and can go to the land of eternal facepalm.
Original comment by [email protected]
on 5 Nov 2011 at 4:34
from ctp.
I don't see any big dependency problem here since csg_* is also used on
supercomputers. Furthermore, one can disable almost all external dependencies
in csg compilation (expect for expat). On the other side i don't see any
problems in duplicate (little) bits of code.
To conclude, if usability and error handling can be improved by using csg_* I
vote for that, if not I don't care.
Original comment by [email protected]
on 5 Nov 2011 at 11:25
from ctp.
I partly reworked it, feel free to improve it even more, but remember to edit
ctp_dipro.in from now on.
Original comment by [email protected]
on 6 Nov 2011 at 12:30
- Changed state: Started
from ctp.
Writing to the state file has to be checked
- frame number
- field names (hole/electron)
- provide access from an application?
Original comment by [email protected]
on 30 Mar 2012 at 8:01
from ctp.
Original comment by [email protected]
on 30 Mar 2012 at 8:02
from ctp.
Original comment by [email protected]
on 26 May 2013 at 5:08
- Changed state: WontFix
from ctp.
Related Issues (20)
- mappling multiple frames at once HOT 1
- DOS type .xyz file cannot processed by Md2QmEngine.cc HOT 2
- ctp_map using defective topology file
- question about "trim" option in idft HOT 12
- CI got disabled
- Moo integration HOT 2
- Cleanup the manual and merge into the main repository HOT 12
- KMC integration
- Build error with gcc-8 HOT 6
- Check if VOTCA_SHARE contains a valid path HOT 1
- INDOParameters.xml is in a wrong location
- kmcmultipole: cleanup Coulomb flags
- manual Ewald 2D
- pdb2map cleanup
- inkscape figure conversion in the manual HOT 3
- Recent changes generate a bunch of errors HOT 2
- Migrate python script to python3 HOT 1
- [Feature Request] Formatting
- Out-source build fails
- Build with GSL fails
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