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pele-python
pele
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Commits on Nov 22, 2023
fix void* deletion issues in test
spraharsh
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8052860
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Commits on Jan 19, 2023
enforce formatting rules
spraharsh
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88f90cf
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Commits on Oct 13, 2022
fix gtest include order causing tests to not compile issue
spraharsh
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2129509
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Commits on Aug 8, 2022
format all cpp/hpp/h files
spraharsh
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c74dfcc
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Commits on Sep 7, 2021
header file reorganization
spraharsh
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e244950
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Commits on Jun 7, 2017
Check optimizer step size against norm defined by potential
Johannes Klicpera
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4f8129e
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Commits on Jun 1, 2017
Add HS_WCA test with a direct energy calculation
Johannes Klicpera
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9751ecc
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Extend HS_WCA tests to include exponents other than 6.
Johannes Klicpera
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1125060
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Commits on May 31, 2017
Extend HS_WCA to arbitrary exponents
Johannes Klicpera
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fb90528
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Optimize HS_WCA_interaction
Johannes Klicpera
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9bc545c
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Commits on Apr 27, 2017
Removed unnecessary check if HS_WCA_StabilityTest
Johannes Klicpera
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6d1e624
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Stability test for HS_WCA
Johannes Klicpera
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2bfc364
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Commits on Mar 29, 2017
Double comparison method with adjustable ULP count
Johannes Klicpera
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e265301
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Commits on Mar 24, 2017
Move radii from interaction potential to PairwisePotentialInterface, use Atom struct in CellLists
Johannes Klicpera
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72bea2d
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Commits on Dec 9, 2014
rename file neighbor_iterator.h to cell_lists.h
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js850
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717b0e6
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Commits on Dec 2, 2014
add test against direct simple implementation, fix gradient confusion
Julian Schrenk
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2730254
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add cpp test comparing s and sf versions of HS-WCA
Julian Schrenk
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f1f515c
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update and comment out printing part in test
Julian Schrenk
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0c7a1a9
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Commits on Dec 1, 2014
add more points to test
Julian Schrenk
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e94707b
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fix sign error, add plotting test
Julian Schrenk
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2b4e2c8
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add option to plot hswca potential
Julian Schrenk
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c749c40
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extend hs-wca cpp test
Julian Schrenk
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b3d0998
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Commits on Nov 4, 2014
add test for WCAAtomList
js850
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30deae5
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Commits on Aug 18, 2014
Merge branch 'hswca_boxdim_templ' into hswca_cell_lists
Julian Schrenk
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2b4fb78
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change cpp part to take integer template parameter for boxdim, change cpp tests accordingly
Julian Schrenk
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e7dad05
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Commits on Aug 8, 2014
completed neighbor_iterator, made compilable, needs to be tested
smcantab
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61bd77c
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Commits on Jul 11, 2014
bug fix to hessian and fixed tests
smcantab
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421edff
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Commits on Jul 3, 2014
remove resize() from Array
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js850
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9cae8c0
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Commits on May 10, 2014
quiet compiler warnings
js850
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ce4f23e
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Commits on May 9, 2014
eliminate need for main() in c++ testing
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js850
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9ec9b3d
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