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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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Crystal and henry docs
#148
Surluson
closed
3 years ago
2
Update henry.jl
#147
SimonEnsemble
closed
3 years ago
0
Change gcmc filename and add crystal name to Henry results
#146
Surluson
closed
3 years ago
0
Fix wrap!() duplication
#145
eahenle
closed
4 years ago
1
read in simulated adsorption isotherm data to a dataframe
#144
ngantzler
closed
4 years ago
0
Eahenle major refactor
#143
SimonEnsemble
closed
4 years ago
0
species_col
#142
eahenle
closed
4 years ago
0
species_column
#141
eahenle
closed
4 years ago
0
adaptive translation / rotation scale factor
#140
paulboone
opened
4 years ago
3
cif reader
#139
SimonEnsemble
closed
4 years ago
1
isotherm_sim_results_to_dataframe function
#138
ngantzler
closed
4 years ago
2
Framework separation
#137
ahyork
closed
4 years ago
4
fix graph problem for .cssr reader; vertices were missing
#136
SimonEnsemble
closed
4 years ago
0
Install TagBot as a GitHub Action
#135
JuliaTagBot
closed
4 years ago
0
delete main data folder
#134
SimonEnsemble
closed
4 years ago
0
CIF Symettry issues
#133
kharem21
closed
4 years ago
1
Symmetry update
#132
ahyork
closed
4 years ago
1
Allow zero charge in xtal reader
#130
Surluson
closed
4 years ago
0
Add option to add Optim options to optimization functions
#129
Surluson
closed
4 years ago
1
Eahenle patch 2
#128
eahenle
closed
4 years ago
1
update Xe PengRobinson params; fix depreciations in dataframes; use f…
#127
SimonEnsemble
closed
4 years ago
0
Check for partial occupancy data
#126
eahenle
closed
4 years ago
3
push preview false
#124
SimonEnsemble
closed
4 years ago
0
addition to bonds
#123
SimonEnsemble
closed
4 years ago
2
Crystal reader can't deal with files where there are numbers in the first column of _atom loop
#122
Surluson
closed
4 years ago
4
Fix dataframe mutation
#121
Surluson
closed
4 years ago
1
`fit_adsorption_isotherm` attempts to mutate our dataframe we pass in
#120
SimonEnsemble
closed
4 years ago
1
Langmuir fit doc update
#119
Surluson
closed
4 years ago
1
Framework bonds
#118
ahyork
closed
4 years ago
1
Change optim algo
#117
Surluson
closed
4 years ago
3
Flexible file paths
#116
SimonEnsemble
closed
4 years ago
6
add windows testing to travis-ci
#115
ahyork
closed
4 years ago
3
Symmetry reader
#114
ahyork
closed
4 years ago
24
Revised EOS
#113
huynmela
closed
4 years ago
5
Drop Testing for Julia 0.7
#112
ahyork
closed
5 years ago
0
add id_to_xf to convert grid voxel ID to a fractional coordinate
#111
SimonEnsemble
closed
5 years ago
1
add framework name to `results` in GCMC function
#110
SimonEnsemble
closed
5 years ago
1
fix n_pts bug in show
#109
SimonEnsemble
closed
5 years ago
0
more informative error for cif not in P1 symmetry
#108
SimonEnsemble
closed
4 years ago
1
Take snapshots of molecule positions during GCMC and record adsorbate density grid
#107
SimonEnsemble
closed
5 years ago
12
Removed all instances of splatting
#106
Surluson
closed
5 years ago
1
3D Histogram of Molecule Simulations
#105
ahyork
closed
4 years ago
0
Visualization of Molecules
#104
ahyork
closed
4 years ago
0
Slack notifications
#103
ahyork
closed
5 years ago
0
Bogus
#102
SimonEnsemble
closed
5 years ago
0
Grid test fix
#101
Surluson
closed
5 years ago
1
Arni/extract henry coeff
#100
Surluson
closed
5 years ago
11
Generic rotations
#99
SimonEnsemble
closed
5 years ago
4
function to determine if a given point is inside of a give box.
#98
SimonEnsemble
closed
5 years ago
5
Docs badges in README
#97
ahyork
closed
5 years ago
1
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