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pyMBE-dev
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pyMBE
pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
https://pymbe-dev.github.io/pyMBE/pyMBE.html
GNU General Public License v3.0
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update authors list and make explicit its tier
#88
pm-blanco
closed
2 days ago
2
Switch to CTest
#87
jngrad
closed
1 day ago
1
Use 2019 SI base units
#86
jngrad
closed
4 days ago
6
Add unit tests for reaction methods
#85
davidbbeyer
closed
1 week ago
6
Require Python dependency versions compatible with ESPResSo 4.2
#84
jngrad
closed
2 weeks ago
0
numpy v2.0 error with espresso v4.2.2
#83
Zitzeronion
closed
2 weeks ago
6
Issues running `samples/peptide.py` with espressomd 4.2.2
#82
Zitzeronion
closed
2 weeks ago
3
Folder name `sample_scripts` changed to `samples`
#81
Zitzeronion
closed
3 weeks ago
0
Code duplication
#80
Zitzeronion
closed
3 weeks ago
0
no folder `reference_parameters`
#79
Zitzeronion
closed
3 weeks ago
0
np.NaN deprecated for np.nan
#78
Zitzeronion
closed
3 weeks ago
0
Third code cell was not executable
#77
Zitzeronion
closed
4 weeks ago
1
Introduce author tier system
#76
pm-blanco
closed
1 month ago
0
Update citation instructions
#75
jngrad
closed
1 month ago
0
fix wrong date in CHANGELOG.md
#74
pm-blanco
closed
2 months ago
0
Prepare release 0.8.0
#73
jngrad
closed
2 months ago
1
Various small changes
#72
davidbbeyer
closed
2 months ago
3
Change logo
#71
paobtorres
closed
2 months ago
1
replace print_reduced_units by get_reduced_units
#70
pm-blanco
closed
2 months ago
0
change default of acidity to None
#69
pm-blanco
closed
2 months ago
0
Copyright
#68
pinedaps
closed
2 months ago
0
Add support to create dendrimers
#67
pm-blanco
opened
3 months ago
3
Introduce a Changelog
#66
pm-blanco
closed
2 months ago
3
add admin team to authors list
#65
pm-blanco
closed
3 months ago
2
Leverage multiprocessing in sample scripts
#64
jngrad
opened
3 months ago
0
Fix wrong setup of LJ, improve CI and coverage
#63
pm-blanco
closed
2 months ago
2
analysis tests
#62
kosovan
closed
2 months ago
4
make the codecov badge nice
#61
pm-blanco
closed
3 months ago
0
Remove global state
#60
jngrad
opened
3 months ago
1
Fix issue on create_paper_data.py
#59
paobtorres
closed
2 months ago
0
Improve the code coverage of pyMBE
#58
pm-blanco
opened
3 months ago
2
Add Codecov
#57
jngrad
closed
3 months ago
6
Reduce feedback time from the testsuite
#56
jngrad
closed
3 months ago
4
Add Pylint
#55
jngrad
closed
3 months ago
1
Add feature for citing resources in pyMBE
#54
pm-blanco
opened
3 months ago
0
Add copyright notice to source files.
#53
davidbbeyer
closed
2 months ago
2
Making parameter files JSON-compliant
#52
davidbbeyer
closed
3 months ago
16
Update README.md with information about preprint
#51
davidbbeyer
closed
3 months ago
0
Make the seed a global variable
#50
davidbbeyer
closed
3 months ago
2
Add an explanation how to cite pyMBE
#49
davidbbeyer
closed
2 months ago
1
Make the ionic product an attribute of pyMBE
#48
davidbbeyer
closed
4 months ago
6
Add an implementation of GCMC.
#47
davidbbeyer
closed
4 months ago
0
Fix center molecule
#46
paobtorres
closed
4 months ago
0
Make the ionic product of water an attribute of pyMBE
#45
davidbbeyer
closed
4 months ago
0
SEED should be a global variable
#44
pm-blanco
closed
3 months ago
2
pmb.center_molecule_in_simulation_box fails for non-cubic boxes
#43
kosovan
closed
3 months ago
1
Generalize `define_AA_particles_in_sequence`
#42
pm-blanco
closed
2 months ago
1
Bonds
#41
pinedaps
closed
4 months ago
0
Bonds
#40
pinedaps
closed
4 months ago
0
Improve proteins script
#39
paobtorres
closed
4 months ago
1
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