Pycofbuilder

Latest version: v0.0.8.3

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0.0.8.3

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New features
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- Added new building blocks:
- L2: DFDB
- R4: TPDT

Bugfixes
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- Fixed the bug that prevent the generation of `SQL` and `SQL_A` nets with `R4` building block.

0.0.6

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New features
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- A web-based documentation of pyCOFBuilder, as a result of 51
- Possibility to create 3D nets with `DIA` and `DIA_A` topology as a result of 54
- Possibility to create 3D nets with `BOR` topology as a result of 54
- Add new D4 organic cores:
- ADAM
- SBFE
- TDAT
- TKAT
- TKPM
- Add new custom exceptions:
- `BondLenghError` exception that is raised when the distance between two atoms on the structure are smaller than a distance thresshold. It is controlled by the `dist_threshold` variable on the `Framework` class (0.8 angstrom by default)
- `BBConnectivityError` exception raised when the building block connectivity is not valid.
- `ConnectionGroupError` exception raised when the connection group is not valid.
- `MissingXError` exception raised when the custom building block is missing X atoms.
- The `CJSON` module now has the capability to read and write results from simulations.
- Add the possibility to create MOF structures
- Add a new log system that can print on the screen or save on a file the log.

Bugfixes
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- It's now much easier to create and use custom building blocks.
- HXL-A and KDG are working properly now.

0.0.2

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Added
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- Add AA, AB1, AB2, AAl, AAt, ABC1 e ABC2 stakings for KDG net https://github.com/lipelopesoliveira/pyCOFBuilder/pull/23
- Add a new C6 HEXB buinding block derived from `hexaphenilbenzene <https://en.wikipedia.org/wiki/Hexaphenylbenzene>`__ https://github.com/lipelopesoliveira/pyCOFBuilder/pull/23
- Code for creation of C6 building block https://github.com/lipelopesoliveira/pyCOFBuilder/pull/23
- AA, AB1, AB2, AAl, AAt, ABC1 e ABC2 stakings for HXL-A net https://github.com/lipelopesoliveira/pyCOFBuilder/pull/24
- Add a new C4 Buiding Block derived from 4,4',4'',4'''-(pyrene-1,3,6,8-tetrayl)tetrabenzene. https://github.com/lipelopesoliveira/pyCOFBuilder/pull/25
- Add AA, AB1x, AB1y, AB1xy, AB2, AAl, AAt, stakings for KGM and KGM-A net https://github.com/lipelopesoliveira/pyCOFBuilder/issues/18
- Add proper documentaion of the net methods
- Add the class methods documentations

Know bugs
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- KGM and KGM-A nets do not generate the proper structure
- HXL-A and KDG stakings are not tested

0.0.1

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Added
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- General structure of the code
- COF generation with HCB and HCB-A nets
- AA, AB1, AB2, AAl, AAt, ABC1 e ABC2 stakings for HCB and HCB-A nets
- Several types of organic cores, functional groups and conectors

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