mattwthompson scattering issues

mattwthompson / scattering

Functions for analyzing molecular simulations according to scattering experiments

MIT License

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issues

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Add vhf tutorial

#63 lisankim0321 opened 2 years ago
0
Update self only

#62 rmatsum836 closed 2 years ago
0
Add/self vhf only

#61 rmatsum836 closed 2 years ago
1
'find_all_minima' to include global minima

#60 lisankim0321 opened 2 years ago
2
Changed vhf_from_pvhf dictionary inputs

#59 lisankim0321 closed 2 years ago
0
Refactor sq

#58 rmatsum836 opened 2 years ago
0
Small change to the requirements.txt and warnings

#57 ramanishsingh closed 2 years ago
2
Can we remove `compute_dynamic_rdf`

#56 rmatsum836 opened 2 years ago
0
Consider refactoring calculation of total VHF from partial data

#55 rmatsum836 opened 2 years ago
0
Add tutorials and examples

#54 rmatsum836 opened 2 years ago
0
Modifies the parallelization to use more cpu resources

#53 jacoblumpkins opened 3 years ago
4
Add cromer-mann form factor option for computing total van hove

#52 rmatsum836 opened 3 years ago
1
Change selection arguments for run_partial function

#51 rmatsum836 closed 3 years ago
0
Check self correlations for non-monatomic pairs

#50 rmatsum836 closed 3 years ago
5
Specify the pairs in `compute_van_hove`

#49 rmatsum836 opened 3 years ago
0
Determine form factors from Cromer Mann tables

#48 rmatsum836 closed 3 years ago
2
Add other normalization factor for s(q)

#47 rmatsum836 closed 2 years ago
4
Finish adding run functions with parallel options and random starting frames

#46 rmatsum836 opened 3 years ago
0
Add function to calculate total vhf from partial vhf

#45 lisankim0321 closed 2 years ago
6
Add/more run

#44 rmatsum836 closed 3 years ago
0
Refactor VHF

#43 rmatsum836 opened 3 years ago
0
Add run function for total vhf

#42 rmatsum836 closed 3 years ago
0
Add parallel argument and add tests

#41 rmatsum836 closed 3 years ago
0
Fix GHA CI

#40 rmatsum836 closed 3 years ago
2
Add CI

#39 rmatsum836 closed 3 years ago
0
FIx progressbar for multiprocessing

#38 rmatsum836 opened 3 years ago
1
Improve Documentation

#37 rmatsum836 opened 3 years ago
1
Add initial vhf tutorial

#36 rmatsum836 opened 3 years ago
0
Add CI

#35 rmatsum836 closed 3 years ago
3
Update requirements and README

#34 rmatsum836 closed 3 years ago
1
Return weighting factors for total van hove function and structure factors

#33 rmatsum836 opened 3 years ago
0
Support for Neutron Diffraction Structure Factors

#32 colinebunner opened 3 years ago
1
Refactor form factor functions to handle solutions with water when `water=True`

#31 rmatsum836 opened 3 years ago
0
Manage memory issues with VHF.

#30 rmatsum836 closed 2 years ago
2
Add functionality of Partial VHF

#29 rmatsum836 closed 2 years ago
1
Calculate the self-part of VHF

#28 rmatsum836 opened 3 years ago
1
Partial sq updated

#27 XiaoboLinlin opened 4 years ago
2
partial sq function update

#26 XiaoboLinlin closed 4 years ago
0
add pair parameter

#25 XiaoboLinlin closed 4 years ago
4
Added a new function -- structure_factor_pair

#24 XiaoboLinlin closed 4 years ago
0
Update static structure function

#23 rmatsum836 closed 3 years ago
19
Add 2D VHF Support

#22 rmatsum836 opened 4 years ago
1
Separating out inter- vs intra-molecular interactions

#21 mattwthompson opened 4 years ago
0
Parallelize partial VHF computation

#20 mattwthompson closed 3 years ago
7
Parallelize partial VHF calculations

#19 mattwthompson opened 4 years ago
1
Add 2D VHF

#18 rmatsum836 opened 4 years ago
0
Refactor VHF functions

#17 mattwthompson closed 4 years ago
0
Better storage of partial VHFs

#16 mattwthompson opened 4 years ago
0
Neutron form factors

#15 mattwthompson opened 4 years ago
1
Better handling of virtual sites

#14 mattwthompson closed 2 years ago
1