<div dir="ltr"><div><div><div><div>Dear Michael,<br>Dear Graham,<br><br>(1) There's a new upstream v1.7.1, which I've added to the alioth git 
repo 
<a href="http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=7dc05ec3efb740a19d60805522486ceecc341359">http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=7dc05ec3efb740a19d60805522486ceecc341359</a><br><br></div><div>(2) Regarding:<br></div><div><br><div style="margin-left:40px">That's unrelated to the 1.7 upload (thanks!), but I've noticed that<br>
chemps2 Build-Depends on libatlas-base-dev, what is the rationale for<br>
that?<br>
<br>
That means that psi4 is now being built with ATLAS as well and I had to<br>
defend myself when being asked about Blas:<br>
<a href="https://github.com/psi4/psi4/issues/391" rel="noreferrer" target="_blank">https://github.com/psi4/psi4/issues/391</a><br>
<br>
Unless chemps2 really requires ATLAS, I think it should build against<br>
refblas, and then the users should pick their preferred BLAS/LAPACK<br>
implementation via update-alternatives, what do you think?<br></div><br></div>With refblas, do you mean "libblas-dev" and "liblapack-dev"? I switched libatlas-base-dev to libblas-dev and liblapack-dev. If that is not what you intended, please feel free to adapt (and please explain to me what refblas is).<br></div></div><br></div>(3) In the debian/libchemps2-2.symbols file, there are a couple of additions and three replacements:<br><br><div style="margin-left:40px"><span style="font-family:monospace,monospace">- _ZN7CheMPS28DavidsonC1Eiiiddb@Base 1.7<br>- _ZN7CheMPS28DavidsonC2Eiiiddb@Base 1.7<br>+ _ZN7CheMPS28DavidsonC1Eiiiddbc@Base 1.7.1<br>+ _ZN7CheMPS28DavidsonC2Eiiiddbc@Base 1.7.1<br>- _ZNK7CheMPS26CASPT25solveEd@Base 1.7<br>+ _ZNK7CheMPS26CASPT25solveEdb@Base 1.7.1</span><br></div><div><div><div><div><div><br></div><div>Please note that these correspond to optional arguments (which have default values):<br><br><div style="margin-left:40px"><a href="https://github.com/SebWouters/CheMPS2/blob/5991b9104276483d07979aff64affadbd95f533e/CheMPS2/include/chemps2/Davidson.h#L46">https://github.com/SebWouters/CheMPS2/blob/5991b9104276483d07979aff64affadbd95f533e/CheMPS2/include/chemps2/Davidson.h#L46</a><br><a href="https://github.com/SebWouters/CheMPS2/blob/5991b9104276483d07979aff64affadbd95f533e/CheMPS2/include/chemps2/CASPT2.h#L85">https://github.com/SebWouters/CheMPS2/blob/5991b9104276483d07979aff64affadbd95f533e/CheMPS2/include/chemps2/CASPT2.h#L85</a><br></div><br></div><div>and therefore do not break anything.<br><br></div><div>Best wishes,<br></div><div>Sebastian<br><br></div><div><br></div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><br style="font-family:courier new,monospace"><span style="font-family:courier new,monospace"></span></div></div></div></div></div></div></div></div>
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