Curcuma 0.0.160

add function to generate tikz mo occupation images

Signed-off-by: Conrad Hübler <Conrad.Huebler@gmx.net>

Curcuma 0.0.159

many things, confscan and optimisation

Signed-off-by: Conrad Hübler <Conrad.Huebler@gmx.net>

Curcuma 0.0.158

make rattle 12 and rattle 13 optional

Signed-off-by: Conrad Huebler <Conrad.Huebler@gmx.net>

Curcuma 0.0.157

fix build from last merge

Signed-off-by: Conrad Hübler <Conrad.Huebler@gmx.net>

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 <Conrad.Huebler@gmx.net>

Curcuma 0.0.152

Merge pull request #9 from gg27fyla/master

some changes

Curcuma 0.0.150

update md and xtb

Signed-off-by: Conrad Huebler <Conrad.Huebler@gmx.net>

Curcuma 0.0.149

Merge pull request #8 from gg27fyla/master

Dipole Scaling Calculation

Curcuma 0.0.146

more mtd

Signed-off-by: Conrad Hübler <Conrad.Huebler@gmx.net>