issues
search
zincware
/
MDSuite
A post-processing engine for particle simulations
https://mdsuite.readthedocs.io/
Eclipse Public License 2.0
36
stars
7
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Advanced particle unwrapping
#556
SamTov
opened
2 years ago
0
Update setup.py
#555
SamTov
closed
2 years ago
1
add incomplete cff file
#554
SamTov
closed
2 years ago
0
set pubchempy defaults to false
#553
SamTov
closed
1 year ago
2
Move distinct coefficient to jax for large speedup
#552
SamTov
closed
2 years ago
0
fix n_atoms update when adding new data
#551
christophlohrmann
closed
2 years ago
2
Bump docutils from 0.16.0 to 0.19
#550
dependabot[bot]
closed
2 years ago
0
Update Documentation
#549
PythonFZ
opened
2 years ago
0
Sam tov docs updates
#548
SamTov
closed
2 years ago
2
Bump sphinx from 5.1.0 to 5.1.1
#547
dependabot[bot]
closed
2 years ago
4
Number of atoms not showing in lammpstraj read
#546
SamTov
closed
2 years ago
0
Fix test failure
#545
SamTov
closed
2 years ago
1
Bump sphinx from 4.3.0 to 5.1.0
#544
dependabot[bot]
closed
2 years ago
1
add `mds.units.<unit_system>`
#543
PythonFZ
closed
2 years ago
6
Write unittests for database scheme
#542
PythonFZ
opened
2 years ago
0
map data_dict.keys() -> Computation.keys()
#541
PythonFZ
closed
2 years ago
0
Remove Experiments not easily possible
#540
PythonFZ
closed
1 year ago
2
rename `box_array` to `cell` or `box`
#539
PythonFZ
opened
2 years ago
1
Restrict experiment names
#538
PythonFZ
closed
2 years ago
0
prohibit experiment names starting with a number
#537
PythonFZ
closed
2 years ago
1
Bump sphinx from 4.3.0 to 5.0.2
#536
dependabot[bot]
closed
2 years ago
1
create dependabot.yml
#535
PythonFZ
closed
2 years ago
0
Add Colours dataclass
#534
PythonFZ
closed
2 years ago
0
Add `mds.units.METAL`
#533
PythonFZ
closed
2 years ago
1
Add correct use of Units dataclass
#532
PythonFZ
closed
2 years ago
1
Add a set of MDSuite colours
#531
SamTov
closed
2 years ago
0
Look into Jax vmap and pmap for some calculators
#530
SamTov
closed
2 years ago
0
Use LJ published data for difficult tests
#529
SamTov
opened
2 years ago
0
Use Poetry for development
#528
PythonFZ
opened
2 years ago
9
Remove pubchempy dependency
#527
PythonFZ
closed
1 year ago
0
Create CONTRIBUTING.md
#526
PythonFZ
closed
1 year ago
0
Fix GK data saving.
#525
SamTov
closed
2 years ago
3
Integration range parameter is not what get's stored in the SQL database
#524
SamTov
closed
2 years ago
0
Documentation - Read numpy data
#523
PythonFZ
opened
2 years ago
1
automatic `__version__` from package version
#522
PythonFZ
closed
2 years ago
12
Make return values of calculators numpy arrays
#521
PythonFZ
opened
2 years ago
0
add h5py minimum version to requirements
#520
SamTov
opened
2 years ago
1
Add additional isomorphism tests to molecular mapping.
#519
SamTov
opened
2 years ago
0
[WIP] Fran graphs
#518
Fratorhe
opened
2 years ago
1
[WIP] Move to new calculator API
#517
SamTov
opened
2 years ago
7
Add cronjob CI
#516
PythonFZ
closed
2 years ago
0
fixed single snapshot feature for lammps files
#515
Fratorhe
closed
2 years ago
6
use stable black release
#514
PythonFZ
closed
2 years ago
0
Use TQDM trange and postfix for better loading bars or move to richtext
#513
SamTov
opened
2 years ago
0
add `tag` to `zinchub.DataHub`
#512
PythonFZ
closed
2 years ago
7
lammpstraj: catch empty header for traj with only one time step
#511
christophlohrmann
closed
2 years ago
0
tests fail on main
#510
christophlohrmann
closed
2 years ago
1
VACF wrong in GK diffusion calculator
#509
christophlohrmann
closed
2 years ago
0
test and fix green kubo diffusion coefficient
#508
christophlohrmann
closed
2 years ago
2
[WIP] Sam tov docs updates
#507
SamTov
closed
2 years ago
5
Previous
Next