nvpopov / qpp Goto Github PK

As qpp.py contains now "from qpp_cpp import *", all things defined in qpp_cpp, as well as in other modules, make a mess in qpp namespace.
We have to think what should left in qpp namespace, and what should be hidden.

I'd like to get the next feature:

I'd like hotkeys. Let's use a hotkey to each command.
It Will be very usefull to have some magic object to move and to rotate another objects like [this] (https://drive.google.com/file/d/1vf66Q34unLhfe9ktlxxz_tEYDOcexwdn/view?usp=drivesdk)

Exception handling unification. Throughout all QPP it's necessary to use unified exceptions. These exceptions should be selective - when used from Python, they should generate Python exception like IndexError, TypeError, ect. When used from C++, they should generate std::exception of appropriate type.

That was bad idea, but now it's fixed.

Qpp doesn't support this Python version. There is no PyInt_Type in Python3, but Qpp uses it.

How can I use a static link to boost library?

For the example by Misha the ngbr table is now building correctly. Try to find more bugs there!

This code gives an error

geometry<double> geom(0);
bonding_table<double> bt;
**neighbours_table<double> ngbr(geom,bt);**

bt.set_pair("Si","O",2.5);
bt.set_pair("O","H",1.2);
    geom.build_type_table();
geom.add("Si",0,0,0);
geom.add("O",1,0,0);

ngbr.transl_mode = false;
// ngbr.build_disttable();
ngbr.build();`

but

geometry<double> geom(0);
bonding_table<double> bt;

bt.set_pair("Si","O",2.5);
bt.set_pair("O","H",1.2);
    geom.build_type_table();
geom.add("Si",0,0,0);
geom.add("O",1,0,0);

**neighbours_table<double> ngbr(geom,bt);**
ngbr.transl_mode = false;
// ngbr.build_disttable();
ngbr.build();`

and all is ok.
neighbours_table has a wrong constructor.

Will you correct?

I'd like to get the next feature:

1. I'd like hotkeys. Let's use a hotkey to each command.
2. It Will be very usefull to have some magic object to move and to rotate another objects like this [[https://drive.google.com/file/d/1vf66Q34unLhfe9ktlxxz_tEYDOcexwdn/view?usp=drivesdk | photo]]

It was a bad idea to re-define len() function for geometry.
The proper way is to define geometry.len()

How to make a python version selector in CMakeLists.txt ?