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ltm-erlangen
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deal.ii-qc
quasi-continuum approach implemented using deal.II library
GNU Lesser General Public License v2.1
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Bump paramiko from 2.7.1 to 2.10.1 in /utilities
#344
dependabot[bot]
closed
2 years ago
0
Bump cryptography from 2.8 to 3.3.2 in /utilities
#343
dependabot[bot]
closed
2 years ago
0
Bump jinja2 from 2.11.1 to 2.11.3 in /utilities
#342
dependabot[bot]
closed
2 years ago
0
Bump pyyaml from 5.3.1 to 5.4 in /utilities
#341
dependabot[bot]
closed
2 years ago
0
Bump numpy from 1.18.2 to 1.21.0 in /utilities
#340
dependabot[bot]
closed
2 years ago
0
Create LICENSE.md
#339
bodduv
closed
2 years ago
0
Initial readme file
#338
bodduv
closed
2 years ago
0
Bug fix: writing bond indices correctly
#337
bodduv
closed
2 years ago
0
Remove redefining default template parameter
#336
bodduv
closed
4 years ago
0
import qcase as if its a python module
#335
bodduv
closed
4 years ago
0
Fix coul gradient tests; add test to minimize BaTiO3 molecule energy
#334
bodduv
closed
4 years ago
0
Fix gradient sign in Coulomb computations.
#333
bodduv
closed
4 years ago
0
Fix documentation and fix add_custom_target cmake command environment…
#332
bodduv
closed
4 years ago
0
Install python module in qcase folder; Write coreshell data as well.
#331
bodduv
closed
4 years ago
0
Compute polarization using DataPostprocessorVector<>
#330
bodduv
closed
4 years ago
0
Use pair specific coefficients style consistent with LAMMPS
#329
bodduv
closed
4 years ago
0
Fix doxygen documentation missing references
#328
bodduv
closed
4 years ago
0
Install qcase python module for use in the external projects
#327
bodduv
closed
4 years ago
0
Add tests for BornCutClass2CoulWolf
#326
bodduv
closed
4 years ago
0
Use factor_coul to add a weightage to Coulomb energy
#325
bodduv
closed
4 years ago
0
Update parameters of pair potentials
#324
bodduv
closed
4 years ago
0
New PairBornCutClassCoulWolf
#323
bodduv
closed
4 years ago
0
Handle bonds differently from pair potentials.
#322
bodduv
closed
4 years ago
0
Read class2 bond coefficients from parameter file
#321
bodduv
closed
4 years ago
0
New pair potential: PairClass2Manager
#320
bodduv
closed
4 years ago
0
Use list initialization to return pair object
#319
bodduv
closed
4 years ago
0
add Born potential type QC instantiation; add test
#318
bodduv
closed
4 years ago
0
Fix coul_wolf tests
#317
bodduv
closed
4 years ago
0
Fix white spaces
#316
bodduv
closed
4 years ago
0
Fix condition checking typo in assert
#315
bodduv
closed
4 years ago
0
typedef -> using; some documentation and variable name change
#314
bodduv
closed
4 years ago
0
Bugfix: intramolecular and external potential interactions
#313
bodduv
closed
4 years ago
0
Correct documentation
#312
bodduv
closed
4 years ago
0
Add functionality to parse and store bonds.
#311
bodduv
closed
4 years ago
0
Use Atomic Simulation Environment (ase) to write out lammps atom data
#310
bodduv
closed
4 years ago
0
Use global_index of atoms to sort atoms within molecules.
#309
bodduv
closed
4 years ago
0
Remove unnecessary whitespace and add tabs where required.
#308
bodduv
closed
4 years ago
0
Remove optimal sampling rule tests. …
#307
bodduv
closed
4 years ago
0
fix failing test of writing vtk
#306
bodduv
closed
4 years ago
0
Copy git-hooks only if not already copied; indent.py usage fix
#305
bodduv
closed
4 years ago
0
Benchmarking stl/boost associative container performance (for neighborlists)
#304
bodduv
opened
5 years ago
1
Move generation of blessed output to within pair_lj_cut_02.cc file
#303
bodduv
closed
5 years ago
0
Add Born-Mayer-Huggins pair potential.
#302
bodduv
closed
5 years ago
0
Fix pylint complaints
#301
bodduv
closed
5 years ago
0
Update utilities/indent.py using the improved counterpart in deal.II
#300
bodduv
closed
5 years ago
0
Remove unused variable in a test .cc file
#299
bodduv
closed
5 years ago
0
Update Trilinos::ROL output in a blesed file
#298
bodduv
closed
5 years ago
0
Automatically install git-hooks and assign exec permissions to git-hooks using cmake
#297
bodduv
closed
5 years ago
0
Additional functionality and documentation
#296
bodduv
closed
5 years ago
0
WIP: Indentation save state
#295
bodduv
closed
5 years ago
1
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