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SimonEnsemble
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PorousMaterials.jl
Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Fix grid reader
#46
SimonEnsemble
closed
5 years ago
0
random changes
#45
SimonEnsemble
closed
5 years ago
0
write data line as first line in `write_cif`
#44
SimonEnsemble
closed
6 years ago
0
Refactor into matter
#43
SimonEnsemble
closed
6 years ago
3
suggestions for PorousMaterials.jl
#42
mtap-research
closed
6 years ago
2
EOS Van der Waals + Peng Robinson
#41
CalebLaird
closed
5 years ago
4
Henry autosave scale insertions
#40
SimonEnsemble
closed
6 years ago
1
Compute fugacity inside gcmc
#39
SimonEnsemble
closed
6 years ago
0
code coverage
#38
SimonEnsemble
closed
5 years ago
1
added Kong mixing rules
#37
SimonEnsemble
closed
6 years ago
0
Henry coefficient calculations
#36
SimonEnsemble
closed
6 years ago
1
Eos update for properties
#35
huynmela
closed
6 years ago
0
Peng-Robinson Equation of State
#34
huynmela
closed
6 years ago
1
Vdw test
#33
CalebLaird
closed
6 years ago
0
Eos
#32
CalebLaird
closed
6 years ago
0
split translate+rotate into separate translation and rotation move. W…
#31
SimonEnsemble
closed
6 years ago
0
Ewald sum simplified into modular functions; GCMC now works for rotatable molecules
#30
SimonEnsemble
closed
6 years ago
1
add `save_results::Bool=true` default argument to `gcmc_simulation`
#29
SimonEnsemble
closed
5 years ago
1
Break GCMC into blocks; add Greg's test data on ZIF-71 bogus charges; pass NIST Ewald sum tests
#28
SimonEnsemble
closed
6 years ago
0
Arni/com and inertia
#27
Surluson
closed
5 years ago
0
rm done stuff from README
#26
SimonEnsemble
closed
6 years ago
2
split `runtests.jl` suite into multiple files
#25
SimonEnsemble
closed
5 years ago
2
documentation for open-sourcing
#24
SimonEnsemble
closed
5 years ago
1
added .cif writer
#23
SimonEnsemble
closed
6 years ago
1
Nist tests
#22
SimonEnsemble
closed
6 years ago
1
If atomic mass of a molecule is zero, its center of mass is NaN
#21
SimonEnsemble
closed
3 years ago
1
Adsorption Isotherm
#19
ahyork
closed
6 years ago
0
Arni/doc brushup
#18
Surluson
closed
6 years ago
4
Improved ewald2
#17
SimonEnsemble
closed
6 years ago
4
Merge pull request #1 from SimonEnsemble/master
#16
mtap-research
closed
6 years ago
0
Reinsert move in GCMC
#15
SimonEnsemble
closed
6 years ago
1
added three tests for molecules with more than one ljsphere
#14
ahyork
closed
6 years ago
0
Reader overhaul + Random rotation test
#13
Surluson
closed
6 years ago
1
dealing with .cif issues, overlapping atoms
#12
SimonEnsemble
closed
6 years ago
1
Research on symbols versus strings
#11
SimonEnsemble
closed
6 years ago
2
Merge pull request #9 from SimonEnsemble/master
#10
ahyork
closed
6 years ago
0
adding changes to ahyork adjust
#9
ahyork
closed
6 years ago
0
Ahyork adjust
#8
ahyork
closed
6 years ago
0
get changes from master into ahyork adjust
#7
ahyork
closed
6 years ago
0
Ahyork adjust
#6
ahyork
closed
6 years ago
0
Added box functions, added to gcmc_sim
#5
ahyork
closed
6 years ago
0
Finished insert, delete, and translate functions. Working on gcmc_sim
#4
ahyork
closed
6 years ago
0
changed functions in GCMC
#3
ahyork
closed
6 years ago
0
Create Energetics_Util, and modify GCMC
#2
ahyork
closed
6 years ago
0
Optimizing `vdw_energy()`
#1
SimonEnsemble
closed
6 years ago
2
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