madscatt zazmol issues - Githubissues

madscatt / zazmol

Library for defining molecular objects to create simulation and analysis programs To install: python setup.py install dependencies: numpy, mocker

GNU General Public License v3.0

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Tests for operate Move.align

#85 madscatt opened 1 month ago
0
Address Python3 and numpy floats

#84 madscatt opened 1 month ago
0
Need an align method that can be initialized

#83 madscatt opened 1 month ago
0
Finish test_system testing suite

#82 madscatt closed 1 year ago
1
Finish test_file_io testing suite

#81 madscatt closed 1 year ago
1
subset testing bug

#80 madscatt closed 1 year ago
2
Set up auto test when commiting and pushing etc.

#79 madscatt opened 1 year ago
0
Clean up all tests

#78 madscatt opened 1 year ago
1
Test not passing in test_intg_subset_Mask_get_subset_mask.py

#77 madscatt closed 1 year ago
1
mask.py extension not working

#76 madscatt closed 1 year ago
1
test for properties

#75 madscatt opened 1 year ago
0
macOS Big Sur 11.4 Build "error" messages

#74 madscatt opened 1 year ago
0
Remove commented lines from pdb_io

#73 madscatt opened 1 year ago
0
C99 Compliation warning in Mac OS Monterey

#72 madscatt opened 1 year ago
0
Evaluate and fix compiler warnings on extension compilation

#71 madscatt opened 1 year ago
0
Migrate tests to Python 3

#70 madscatt closed 1 year ago
6
Molecule_Maker needs additional fields to be complete

#69 madscatt opened 2 years ago
0
AttributeError: 'Molecule' object has no attribute '_center_of_mass'

#68 StevenCHowell opened 7 years ago
0
Replace Principal Moment loop calculation with vectorized NumPy operations

#67 StevenCHowell closed 7 years ago
0
Principal Moment Calculation will be much faster using NumPy matrix operations

#66 StevenCHowell closed 7 years ago
1
This orders the principal moment output for consistency

#65 StevenCHowell closed 7 years ago
0
basis_to_python should probably be in SasMol instead of SASSIE

#64 StevenCHowell opened 7 years ago
0
Consider making the short list properties for sasmol objects sets instead of lists

#63 StevenCHowell opened 7 years ago
0
Adjust imports to avoid typos

#62 StevenCHowell closed 7 years ago
1
add sasmol objects

#61 StevenCHowell closed 1 year ago
4
consistent field names in sasmol / sasio

#60 madscatt opened 7 years ago
0
sasop.py to operate.py

#59 madscatt opened 7 years ago
1
does this show up in slack?

#58 StevenCHowell closed 7 years ago
0
tests for align_pmi (on axis and on axes)

#57 madscatt opened 7 years ago
0
Molecule_Maker constructor flexibility

#56 hailiangzhang opened 7 years ago
0
encapsulate align PMI into operate

#55 madscatt opened 7 years ago
0
new doc strings in sasop

#54 madscatt opened 7 years ago
0
calculate PMI tests

#53 madscatt closed 1 year ago
1
Consider adding an integrity checker to the attribute setters

#52 StevenCHowell opened 7 years ago
0
possible error in tests on some platforms?

#51 madscatt opened 7 years ago
0
Consider defining a numpy type to represent particles

#50 StevenCHowell closed 7 years ago
1
Consider creating the documentation using a tool that exploits Python language features

#49 StevenCHowell opened 7 years ago
2
Add error handling for incorrect dcd file name

#48 StevenCHowell opened 7 years ago
4
Replace printed dots with progress bar

#47 StevenCHowell closed 1 year ago
0
use `with open` for dcd files

#46 StevenCHowell closed 1 year ago
3
Replace lines of dots with progress bar for read_dcd

#45 StevenCHowell opened 7 years ago
0
It would be more consistent for `close_dcd_read` to take a `dcd_file` list as input instead of a `filepointer`

#44 StevenCHowell opened 7 years ago
0
topology renumber() needs tests

#43 madscatt opened 7 years ago
0
added docs for view and system, removed testing code for util.py

#42 madscatt closed 7 years ago
0
clean up docs

#41 madscatt closed 7 years ago
0
clean up docs

#40 madscatt closed 7 years ago
0
cleaning up repo

#39 madscatt closed 7 years ago
0
Dev

#38 madscatt closed 7 years ago
0
def get_chemical_formula(formula_string) needs to be moved elsewhere

#37 madscatt opened 7 years ago
2
set_average_vdw needs to be re-factored

#36 madscatt opened 7 years ago
1