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QCrBox
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QCrBoxTools
Mozilla Public License 2.0
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Add basic data quality evaluation
#34
Niolon
closed
1 week ago
0
Implement optional parameter for selecting which cif block to merge in yml to unified (both function and cli)
#33
Niolon
opened
2 months ago
0
Add Building Blocks to add redo function for MoPro interactive
#32
Niolon
opened
2 months ago
0
First version of MoPro interaction
#31
Niolon
closed
2 months ago
0
Create cif formatted representation of AFIX constraints and the possibility to recreate a cif
#30
Niolon
closed
2 months ago
0
Build Scaffolding for scripted access to MoPro
#29
Niolon
closed
2 months ago
0
put yaml dependent functions into separate file
#28
Niolon
closed
3 months ago
0
Implement cif symop from shelxt ins
#27
Niolon
closed
4 months ago
0
Move definition of entry sets to parameters
#26
Niolon
closed
5 months ago
0
Support "one_of" in required entries in YAML file
#25
Niolon
closed
5 months ago
1
Adapt the yml dependent function of cif2cif to new format and include merge
#24
Niolon
closed
4 months ago
0
Write function / cli to merge the trimmed cif file with the original input file
#23
Niolon
closed
5 months ago
1
Rewrite yml dependent function to work with input/output sections of cif
#22
Niolon
closed
5 months ago
1
Write function to cut cif output to entries listed in output yml
#21
Niolon
closed
5 months ago
1
Refactor cif structure_copy using merge and trim
#20
Niolon
opened
6 months ago
0
Increase test coverage
#19
Niolon
closed
6 months ago
0
Improve test coverage in QCrBoxTools
#18
Niolon
closed
6 months ago
2
Adapt the QCrBoxtools functions to use the name specific as counterpart to unified
#17
Niolon
closed
6 months ago
1
Write a CLI for the qcrboxtools functions converting from and to unified cif.
#16
Niolon
closed
6 months ago
1
Add option to merge back standard deviations for requested keywords
#15
Niolon
closed
7 months ago
1
Add option to split standard deviations into new entries during conversion to unified keywords
#14
Niolon
closed
7 months ago
1
Reorganise qcrboxtools more into flatter structure
#13
Niolon
closed
7 months ago
1
Expose list of olex terminal commands runnable with given cif
#12
Niolon
closed
8 months ago
1
Extract everything we need for full automatic runtime of Eval from folder with one command
#11
Niolon
closed
7 months ago
1
Update cifmerge to use unified keywords
#10
Niolon
closed
8 months ago
1
Update cif2hkl to use unified cif entries
#9
Niolon
closed
8 months ago
1
Create function to trim a unified or non-unified cif for given criteria.
#8
Niolon
closed
8 months ago
1
Convert from unified names to requested set of entries
#7
Niolon
closed
8 months ago
1
Convert from any cif name aliases to one set of names
#6
Niolon
closed
8 months ago
2
Implement Check if cif items are present directly or as alias
#5
Niolon
closed
8 months ago
1
Add functionality to merge any cif with a user given set of entries.
#4
Niolon
closed
7 months ago
1
Add functionality to make selected atoms anisotropic in QCrBoxTools
#3
Niolon
closed
10 months ago
1
Add shelxl from general cif to QCrBoxTools using cctbx
#2
Niolon
opened
10 months ago
1
Write function in QCrToolBox to check AFF refinement convergence
#1
Niolon
closed
10 months ago
0