Curcuma 0.0.165

more stuff, unamed ...

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.163

Merge branch 'master' of github.com:conradhuebler/curcuma

Curcuma 0.0.162

Orca Interface for Calculations via orca. (#12)

Start orca with an orca input file.
Get a JSON file with properties.
Read that file.

Curcuma 0.0.160

add function to generate tikz mo occupation images

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.159

many things, confscan and optimisation

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.158

make rattle 12 and rattle 13 optional

Signed-off-by: Conrad Huebler <[email protected]>

Curcuma 0.0.157

fix build from last merge

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.156

Dipole Calculation (#11)

* main: clean up dipole

MD: implement dipole calculation

* main: clean up dipole

MD: implement dipole calculation

* main: clean up dipole

MD: implement dipole calculat

* JSON-Output and updated scaling calculation

* better use of C++11
method to load JSON scaling factors for Dipole calculation
method to write a file with dipoles

* small changes, delete oneapi

* change in fragments' dipole calculation

* output of dipole from -dipole

* dipole Calculation with linear and nonlinear scaling vector

* Update simplemd.cpp

* dipole Calculation with linear and nonlinear scaling vector

* dipole Calculation with linear and nonlinear scaling vector

Curcuma 0.0.154

we need some commit

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.152

Merge pull request #9 from gg27fyla/master

some changes