SimonEnsemble/PorousMaterials.jl

Issues

• Test Coverage

  #238 opened 5 months ago
  1

• Document use of `rc` to add pseudo-atoms in `Molecule`s

  #236 opened 5 months ago
  3

• Error when computing energy grid for rotatable molecules in a charged crystal

  #235 opened 5 months ago
  1

• muVT_sim docs out of date

  #233 opened 5 months ago
  2

• muVT parallelization

  #220 opened 3 years ago
  0

• temporary files

  #219 opened 5 months ago
  0

• cross-platform build failure

  #216 opened 5 months ago
  1

• clean up old files

  #215 opened 5 months ago
  1

• distributed energy grid calcs

  #213 opened 3 years ago
  0

• `henry_coefficient` results dict missing info

  #211 opened 3 years ago
  1

• missing key in `henry_coefficient`

  #208 opened 5 months ago
  0

• distributed Henry calc'ns

  #212 opened 3 years ago
  0

• DOCUMENTER_KEY missing from docs deployment in CI

  #200 opened 3 years ago
  0

• use `@views` for efficiency

  #199 opened 3 years ago
  0

• codecov

  #196 opened 3 years ago
  0

• run CI build on PRs

  #195 opened 3 years ago
  0

• migrate to GitLab CI

  #193 opened 3 years ago
  0

• change FIGlet font

  #192 opened 3 years ago
  0

• henry `autosave`

  #190 opened 3 years ago
  2

• Efficiency in `vdw_energy`?

  #188 opened 3 years ago
  1

• IAST

  #187 opened 5 months ago
  0

• visualizations

  #186 opened 5 months ago
  1

• set_paths

  #183 opened 3 years ago
  0

• codecov

  #182 opened 3 years ago
  0

• TagBot trigger issue

  #179 opened 3 years ago
  15

• grid replication?

  #178 opened 3 years ago
  0

• no parallelism in stepwise adsorption isotherm

  #177 opened 3 years ago
  0

• doctests

  #176 opened 3 years ago
  0

• calculate_ϕ

  #174 opened 4 years ago
  0

• docs for energy minimization

  #163 opened 4 years ago
  1

• energy grid not in docs

  #162 opened 4 years ago
  0

• Error When Trying to Write Adsorbate Snapshots

  #161 opened 4 years ago
  0

• cif reader

  #139 opened 4 years ago
  1

• delete main data folder

  #134 opened 4 years ago
  0

• CIF Symettry issues

  #133 opened 4 years ago
  1

• Crystal reader can't deal with files where there are numbers in the first column of _atom loop

  #122 opened 4 years ago
  4

• `fit_adsorption_isotherm` attempts to mutate our dataframe we pass in

  #120 opened 5 years ago
  1

• add framework name to `results` in GCMC function

  #110 opened 6 years ago
  1

• more informative error for cif not in P1 symmetry

  #108 opened 5 years ago
  1

• 3D Histogram of Molecule Simulations

  #105 opened 5 years ago
  0

• Visualization of Molecules

  #104 opened 5 years ago
  0

• doc website

  #87 opened 6 years ago
  1

• package dependency woes?

  #80 opened 6 years ago
  0

• Using `length` on framework.charges and molecule.charges

  #79 opened 6 years ago
  3

• Paths and Windows-compatibility

  #72 opened 6 years ago
  2

• Simulation with two boxes

  #67 opened 5 years ago
  1

• updated REQUIRE

  #64 opened 6 years ago
  0

• Outputing results to terminal

  #54 opened 6 years ago
  3

• custom path when running PorousMaterials.jl

  #51 opened 6 years ago
  4

• tag version

  #50 opened 6 years ago
  0