ltm-erlangen deal.ii-qc issues

ltm-erlangen / 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
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Create LICENSE.md

#339 bodduv closed 2 years ago
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Initial readme file

#338 bodduv closed 2 years ago
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Bug fix: writing bond indices correctly

#337 bodduv closed 2 years ago
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Remove redefining default template parameter

#336 bodduv closed 4 years ago
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import qcase as if its a python module

#335 bodduv closed 4 years ago
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Fix coul gradient tests; add test to minimize BaTiO3 molecule energy

#334 bodduv closed 4 years ago
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Fix gradient sign in Coulomb computations.

#333 bodduv closed 4 years ago
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Fix documentation and fix add_custom_target cmake command environment…

#332 bodduv closed 4 years ago
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Install python module in qcase folder; Write coreshell data as well.

#331 bodduv closed 4 years ago
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Compute polarization using DataPostprocessorVector<>

#330 bodduv closed 4 years ago
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Use pair specific coefficients style consistent with LAMMPS

#329 bodduv closed 4 years ago
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Fix doxygen documentation missing references

#328 bodduv closed 4 years ago
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Install qcase python module for use in the external projects

#327 bodduv closed 4 years ago
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Add tests for BornCutClass2CoulWolf

#326 bodduv closed 4 years ago
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Use factor_coul to add a weightage to Coulomb energy

#325 bodduv closed 4 years ago
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Update parameters of pair potentials

#324 bodduv closed 4 years ago
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New PairBornCutClassCoulWolf

#323 bodduv closed 4 years ago
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Handle bonds differently from pair potentials.

#322 bodduv closed 4 years ago
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Read class2 bond coefficients from parameter file

#321 bodduv closed 4 years ago
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New pair potential: PairClass2Manager

#320 bodduv closed 4 years ago
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Use list initialization to return pair object

#319 bodduv closed 4 years ago
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add Born potential type QC instantiation; add test

#318 bodduv closed 4 years ago
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Fix coul_wolf tests

#317 bodduv closed 4 years ago
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Fix white spaces

#316 bodduv closed 4 years ago
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Fix condition checking typo in assert

#315 bodduv closed 4 years ago
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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
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Correct documentation

#312 bodduv closed 4 years ago
0
Add functionality to parse and store bonds.

#311 bodduv closed 4 years ago
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Use Atomic Simulation Environment (ase) to write out lammps atom data

#310 bodduv closed 4 years ago
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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
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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