- 25 Feb, 2017 1 commit
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Toon Verstraelen authored
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- 24 Feb, 2017 2 commits
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Toon Verstraelen authored
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Toon Verstraelen authored
I've noticed that some functionals in LibXC give significantly different results with too much compiler optimization. For example, the energy of a water molecule computed with the TPSS functional changes by 6.5 kJ/mol with lowopt=False. (The problem is in the TPSS correlation functional, somewhere in mgga_c_pkzb.c. I've ruled out numerical integration issues. Similar relative errors appear on every grid point of the tpss_c energy density.) I can only test with libx-2.2.* and intel compilers at the moment. I'll make similar changes for other versions and compilers when the opportunity arises.
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- 23 Feb, 2017 12 commits
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Kenneth Hoste authored
more style fixes
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
bump VTK to 7.1.0 in meshio easyconfig for compatibility with Yade 2017.01a
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Kenneth Hoste authored
meRanTK-1.1.1b added
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Kenneth Hoste authored
{lib}[intel/2016b] igraph 0.7.1 (REVIEW)
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Robert authored
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Robert Qiao authored
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- 22 Feb, 2017 25 commits
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Kenneth Hoste authored
{vis}[intel/2016b] VTK v7.1.0
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Maxime Boissonneault authored
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Kenneth Hoste authored
Allow intel 2017 to compile
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Kenneth Hoste authored
more style fixes in easyconfigs
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Maxime Boissonneault authored
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Kenneth Hoste authored
{vis}[intel/2016b] matplotlib v2.0.0
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Kenneth Hoste authored
{tools}[intel/2016b] IPython v5.2.2
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Masao Fujinaga authored
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Kenneth Hoste authored
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Masao Fujinaga authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Masao Fujinaga authored
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Kenneth Hoste authored
fix broken test in Cantera 2.3.0 rather than skipping it
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Kenneth Hoste authored
add patch for XZ 5.2.2 to include 5.1.2alpha symbols required by 'rpm' command on CentOS 7.x
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
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Kenneth Hoste authored
{devel,math,numlib}[intel/2016b] CGAL v4.9, Qt5 v5.8.0, Eigen v3.3.3
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Masao Fujinaga authored
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Masao Fujinaga authored
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Masao Fujinaga authored
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