cctbx_project

cctbx_project copied to clipboard

Make cctbx_project version number programmatically accessible

2

Could we please have a way to programmatically determine the installed `cctbx_project` package version? I'm thinking something along the lines of ``` __version_tuple__ = (2020, 11) __version__ = ".".join(str(_n) for...

Anthchirp

Make regex patterns raw strings

2

Python 3 interprets string literals as unicode strings, so we need to explicitly define regex patterns as raw strings. Silences warnings like `DeprecationWarning: invalid escape sequence \S`. Search pattern used...

benjaminhwilliams

Treat None as NaN in flex?

1

NumPy translates Python None to NaN transparently: ``` >>> numpy.double([None,]) array([nan]) ``` Flex does not support this ``` >>> flex.double([None,]) Traceback (most recent call last): File "", line 1, in...

dagewa

When building using `python F:\taylorr\Personal\Work\consulting\RichardsonLab\src\cctbx_project\libtbx\auto_build\bootstrap.py --use-conda --python=38 --nproc=1` on Windows 10 from the Visual Studio 2019 Developer Command Prompt, we get a single error compiling. That is caused by `#include...

russell-taylor

Update __init__.py

7

Update ensemble_refinement to 2020 version. Added DEN restraints (now used by default). Fixed refinement flag manager. Added support for importing external TLS parameters from additional PDB.

tomburnley

Proposal: extract PHIL into a standard python package

4

I would like to be able to use PHIL for input for a non-cctbx / non-DIALS Python project and it would be very nice to be able to ``` pip...

graeme-winter

embeded: pycbf and SWIG_PYTHON_STRICT_BYTE_CHAR

8

Hello, while preparing the dials Debian package, which contain cctbx, I discovered this issue. The pycbf embeded is compiled with SWIG_PYTHON_STRICT_BYTE_CHAR. whereas the official one is not. due to this...

picca

test cctbx/regression/tst_grm_modifications.py broken

5

And has been since [at least March 2019](https://github.com/dials/cctbx/commit/d0701c3608db4313ebbcc37597d2a3324aaec60c). As the test is skipped unless CCP4 is present we only notice its failure during our release process, at which point we...

Anthchirp

Remove boost.python.injector

1

This is known to not work in Python 3 and its continued availability makes debugging harder than necessary. Any places still refering to `boost.python.injector` should use the `@boost.python.inject_into` decorator instead....

Anthchirp

Enable phil-scoped linear solver backend selection

1

The Eigen sparse linear solver backend of the LevenbergMarquardt algorithm can be chosen using the phil parameter `levmar.linsolver=*ldlt llt cg bicgstab` - `ldlt` = Direct Cholesky LDLT - `llt` =...

mlxd