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Hi, I am going to use this great project to simulate X-ray diffraction result from cif. But when I , tried, I met an error in reading cif downloaded from CCDC, the entry id is 1000175. It gave this me…
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I am trying to simulate the powder x-ray pattern from a COD cif.
My python code is grab from internet:
```python
#from pymatgen import Lattice, Structure
import numpy
import xrayutilities as xr…
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Dear all,
I have a crystal about 100nm thick,can I use electron tomography method to collect a series of project, and then process these projects just as 2d crystal does?
The cell parameter of the…
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I have a TSV file training_abstracts.tsv when I use the function:
‘def test1():
with open('F:\\small paper\\ner\\data_file\\training_abstracts.tsv', 'r', encoding='utf-8') as f1:
line =…
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Hi,
I'm trying to reproduce the http://www.simolecule.com/cdkdepict/depict.html server action locally on my host, but the local version, both from pre-compiled jars and compiled from sources, fails t…
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User report, just reproduced:
```
Free space: 4542.74 GB
Host: cs04r-sc-com99-05
Contact: xia2.support@gmail.com
XIA2 0.5.484-g850f714
DIALS 1.dev.1892-gd377648
CCP4 7.0.046
Command l…
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- Display the results of the fluorescence analysis.
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We need to open ".edf" image file. (CHX? )
## Fabio (https://github.com/kif/fabio) can open ".edf" file
The general philosophy of the library is described in:
FabIO: easy access to two-dimensional X-…
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An assay which used the diffraction of X-ray beams to resolve the 3-dimensional structure of a material entity of interest in a crystal.
Reported by: bpeters42
Original Ticket: [obi/obi-terms/535](…
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Report from Dave Lawson
```
High resolution limit 1.60 4.34 1.60
Low resolution limit 54.38 54.41 1.63
Completeness …