issues
search
tdgrant1
/
denss
Calculate electron density from a solution scattering profile
GNU General Public License v3.0
31
stars
20
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Packaging with pyproject.toml
#29
stranskj
opened
2 weeks ago
0
Not compatible with Numpy 2.1
#28
stranskj
opened
2 weeks ago
2
Feature request: Real chi^2 values for fit of model to data
#27
jbhopkins
closed
1 year ago
5
Abs2 gpu
#26
kif
opened
2 years ago
0
fix GPU code
#25
kif
opened
2 years ago
0
Running denss.all.py on Windows throws FileNotFoundError: [Errno 2] No such file or directory: 'path/to/file/cahd_final.log'
#24
ostannick
closed
3 years ago
2
suggestion: add heuristic to guess the data units if not provided
#23
dfranke76
closed
3 years ago
3
suggestion: add fit to the actual experimental data
#22
dfranke76
closed
3 years ago
1
fsc/resolution estimate for near identical models seems off
#21
dfranke76
closed
3 years ago
1
denss writes output in data directory by default, not working directory
#20
dfranke76
closed
3 years ago
2
Python2: 'str' has no attribute 'maketrans'
#19
dfranke76
closed
3 years ago
5
RuntimeError: could not open display on headless machines
#18
dfranke76
closed
3 years ago
3
python2.7: ImportError: No module named builtins
#17
dfranke76
closed
3 years ago
5
fix bug when using GPU
#16
kif
closed
3 years ago
0
Bug when running on GPU
#15
kif
closed
3 years ago
0
Requirements
#14
kif
opened
3 years ago
2
Fixes for RAW
#13
jbhopkins
closed
3 years ago
0
Modified to allow for gpu use with CuPy in Python 3
#12
egallmeier6
closed
4 years ago
0
Add GPU support using CuPy.
#11
aebruno
closed
4 years ago
0
Updated RAW compatibility, python 2/3 compatibility
#10
jbhopkins
closed
4 years ago
0
Add parallel option to e2spt_binarytree.py.
#9
aebruno
closed
4 years ago
0
Fix bug with quiet option
#8
aebruno
closed
4 years ago
0
A value in x_new is above the interpolation range.
#7
normcyr
closed
5 years ago
6
Changes to make denss easier to maintain within RAW
#6
jbhopkins
closed
5 years ago
0
result wrong
#5
lc123623
closed
4 years ago
2
Negative Electrondensities
#4
mesalas
closed
4 years ago
2
enable the possibility for denss.fit_data.py to read RAW .dat files
#3
normcyr
closed
5 years ago
1
Read .out files directly
#2
jbhopkins
closed
6 years ago
1
Add suport for exporting to MRC format.
#1
aebruno
closed
6 years ago
0