Hi Eric, We’re almost there! :-) Eric Brown skribis: > Thank you for your fixes! I've attached a revised patch. I'm well beyond > my comfort zone, so I hope it applies cleanly and works. > > The default location of pymolcas is a little sketchy, being placed in > the first writable location in PATH, and I believe will not be fixed > upstream: > > https://gitlab.com/Molcas/OpenMolcas/issues/70 > > I have added comments to the chemistry.scm file. I made small changes (moved comments about the patch at the top of the patch; switch to ‘texlive-union’, which is much smaller than ‘texlive’), leading to the attached patch. It’s all good, except that the file layout really doesn’t match the usual conventions: --8<---------------cut here---------------start------------->8--- $ find /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09 /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09 /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/basis_library /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/basis_library/TZ /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/basis_library/AUG-PC-4 [...] /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/sbin /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/sbin/help_basis /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/sbin/help_doc /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/lib /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/lib/libmolcas.a /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/bin /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/bin/ffpt.exe /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/bin/loprop.exe [...] /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/data/quater.prgm /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/data/rasscf.prgm /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/.molcasversion /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/molcas.rte /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/CONTRIBUTORS.md /gnu/store/6cj9n2rwsxwk582xqz2hxzlk520ghvm9-openmolcas-18.09/LICENSE --8<---------------cut here---------------end--------------->8--- Ideally basis_library/ and data/ would go under share/openmolcas, while CONTRIBUTORS.md and LICENSE would go to share/doc/openmolcas. Also, it would be nice to remove the ‘.exe’ extension. Do you think you could easily fiddle with CMake to fix these and/or report it upstream? I could apply the patch as is but I think users may not be pleased by this. WDYT? Thank you for your time, and sorry for the extra round trip! Ludo’.