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Merge release-2021 into master
2021-10-08
Sebastian Kehl
Adapt testcases for gapsys softcore
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2021-10-05
Sebastian Kehl
Clang-format.
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2021-10-05
Sebastian Kehl
More sc-gapsys templates plus fix unused warnigs.
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2021-10-05
Sebastian Kehl
Fix typo introduced during rebase.
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2021-10-05
Sebastian Kehl
Template sc-gapsys functions on computeForces.
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2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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2021-10-05
Sebastian Kehl
Update documentation with changed sc-gapsys parameter...
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2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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2021-10-05
Sebastian Kehl
Guard for epsfac equals zero in sc-gapsys.
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2021-10-05
Sebastian Kehl
Fix webpage.
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2021-10-05
Sebastian Kehl
Add release notes.
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2021-10-05
Sebastian Kehl
Fix random fpe errors by proper initialization.
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2021-10-05
Sebastian Kehl
Clang-format.
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2021-10-05
Sebastian Kehl
Fix some more double literals.
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2021-10-05
Sebastian Kehl
Update user-guide and reference manual.
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2021-10-05
Sebastian Kehl
Fix port of gapsys-LJ to simd.
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2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
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2021-10-05
Sebastian Kehl
Fix sign in 14-interactions with sc-gapsys.
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2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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2021-10-05
Sebastian Kehl
Remove SoftcoreType::None.
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2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
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2021-10-05
Sebastian Kehl
Reverse order of conditions.
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2021-10-05
Sebastian Kehl
Fix use of literals.
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2021-10-05
Sebastian Kehl
Remove changes to the test cases.
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2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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2021-09-29
Sebastian Kehl
Clang-format of nb-fep-kernel
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2021-04-12
Sebastian Kehl
Add unit test for the nonbonded fep kernel.
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2021-04-01
Sebastian Kehl
Add unit test for 1-4 interactions.
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2021-02-15
Sebastian Kehl
Expose mk_nbfp and make_ljpme_c6grid.
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2021-02-12
Sebastian Kehl
Fix leaked memory created in make_ljpme_c6grid.
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