Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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Name
|
Size
|
Rev |
Age
|
Author
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Last Change |
|
../
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src
|
|
1c350e0
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9 years
|
FrederikHeber |
Added MPI_Init() call to mpqc's main() when MPI is available but not …
|
|
m4
|
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
|
lib
|
|
794a65
|
9 years
|
FrederikHeber |
Atomic basis sets are now distributed.
|
|
include
|
|
13e5be
|
56 years
|
(none) |
|
|
doc
|
|
13e5be
|
56 years
|
(none) |
|
|
bin
|
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
|
README
|
1.8 KB
|
13e5be
|
56 years
|
(none) |
|
|
NEWS
|
0 bytes
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
|
Makefile.am
|
149 bytes
|
794a65
|
9 years
|
FrederikHeber |
Atomic basis sets are now distributed.
|
|
LICENSE
|
1.3 KB
|
13e5be
|
56 years
|
(none) |
|
|
INSTALL
|
15.4 KB
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
|
COPYING.LIB
|
24.7 KB
|
13e5be
|
56 years
|
(none) |
|
|
COPYING
|
17.6 KB
|
13e5be
|
56 years
|
(none) |
|
|
configure.ac
|
49.2 KB
|
8918aa
|
9 years
|
FrederikHeber |
mpqc_open now has default scdatadir as datadir/molecuilder.
|
|
CITATION
|
1.0 KB
|
13e5be
|
56 years
|
(none) |
|
|
CHANGES
|
10.0 KB
|
13e5be
|
56 years
|
(none) |
|
|
bootstrap
|
419 bytes
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
|
AUTHORS
|
115 bytes
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
|
.gitignore
|
45 bytes
|
5b2946
|
9 years
|
FrederikHeber |
configure.ac working, mpqc compiles, linking fails.
|
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