Candidate_v1.7.0
stable
|
Last change
on this file since 91c409 was 004d5c, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Removed JobMarket as it is now in its own repository.
- added ax_jobmarket.m4.
- added check to configure.ac
- Removed libraries libJobMarket... in Makefile.am's, replaced by
JobMarket_..._LIBS.
- changed some includes that now required JobMarket/ prefix.
Larger change to get JobMarket including its tests out of MoleCuilder:
- configure has new enable-switch for JobMarket. Only then, we tests for its
presence and usability (and also for boost::asio).
- I do not know how to check for AM_CONDITIONAL or config.h values properly in
a shell. Hence, I moved all regression tests dealing with the JobMarket into
their own folder tests/JobMarket with depends on CONDJOBMARKET whether its
included or not, similar to tests/Python.
- TESTFIX: regression tests moved to tests/JobMarket have their paths changed.
- FragmentationAutomationAction is now conditionally compiled in as well.
- some Makefile.am's changed because we now have JobMarket_CFLAGS and _LIBS
similar CodePatterns.
- We use boost::preprocessor to add it dependently on HAVE_JOBMARKET to
src/Actions/GlobalListOfActions.
- TESTFIX: The former required a small change to CodeChecks test
testsuite-globallistofactions_hpp as we can check no longer for the action
name within brackets there.
- FIX: I removed some unnecessary includes (defs.hpp) from MPQCCommandJob...hpp
into the .cpp files.
|
-
Property mode
set to
100644
|
|
File size:
558 bytes
|
| Rev | Line | |
|---|
| [23d10f] | 1 | % Created by MoleCuilder
|
|---|
| 2 | mpqc: (
|
|---|
| 3 | savestate = no
|
|---|
| 4 | do_gradient = yes
|
|---|
| 5 | mole<CLHF>: (
|
|---|
| 6 | maxiter = 200
|
|---|
| 7 | basis = $:basis
|
|---|
| 8 | molecule = $:molecule
|
|---|
| 9 | )
|
|---|
| 10 | freq<MolecularFrequencies>: (
|
|---|
| 11 | molecule=$:molecule
|
|---|
| 12 | )
|
|---|
| 13 | )
|
|---|
| 14 | molecule<Molecule>: (
|
|---|
| 15 | unit = angstrom
|
|---|
| 16 | { atoms geometry } = {
|
|---|
| 17 | H [ 6.779907327 5.629325419 7.670000000 ]
|
|---|
| 18 | H [ 6.779907327 5.629325419 5.890000000 ]
|
|---|
| 19 | H [ 5.889953664 6.887976256 6.780000000 ]
|
|---|
| 20 | H [ 7.669860991 6.887976256 6.780000000 ]
|
|---|
| 21 | C [ 6.779907327 6.258625419 6.780000000 ]
|
|---|
| 22 | }
|
|---|
| 23 | )
|
|---|
| 24 | basis<GaussianBasisSet>: (
|
|---|
| 25 | name = "3-21G"
|
|---|
| 26 | molecule = $:molecule
|
|---|
| 27 | )
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
