Bug#897329: Fix #897329
Hi Francois, Thanks for notifying [1]. It crept in with the addition of the cmake config files to close #887104. This change [2] should fix the bug. Best wishes, Sebastian [1] https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=897329 [2] https://salsa.debian.org/debichem-team/chemps2/commit/aa2dd9bb9a569c8df4d53f0916f141a97c8e915e
Bug#889859: [Debichem-devel] Bug#889859: chemps2: FTBFS on mipsel: test5 segfaults
Hi Michael, > Yeah, unfortunately, mipsel is not the most stable architecture. I am > not sure what we should do here, we can either agressively retry to > build on mipsel until all tests pass or alternatively ignore test > failures. I don't think it would be easy to just ignore them on mipsel, > so that'd mean we might not catch issues going forward on other arches. > > We do ignore testsuite failures for several other packages, but I think > it is way better to fail on testsuite failures and to diagnose them. In > this case, there's probably just not much to diagnose. > > The final alternative would be to remove the previous mipsel binaries so > the missing build here will not impact chemps2's testing migration. > > If it's not too much trouble, I would suggest to retry the build until it passes? Seb
Bug#889859: chemps2: FTBFS on mipsel: test5 segfaults
Dear Aaron, Of the three build logs [1]: First one: Test project /<>/obj-mipsel-linux-gnu Start 3: test3 1/3 Test #3: test3 Passed8.10 sec Start 5: test5 2/3 Test #5: test5 ***Exception: SegFault 9.37 sec Start 8: test8 3/3 Test #8: test8 ***Exception: SegFault 6.62 sec 33% tests passed, 2 tests failed out of 3 Total Test time (real) = 24.11 sec The following tests FAILED: 5 - test5 (SEGFAULT) 8 - test8 (SEGFAULT) Second one: Test project /<>/obj-mipsel-linux-gnu Start 3: test3 1/3 Test #3: test3 Passed8.38 sec Start 5: test5 2/3 Test #5: test5 Passed 19.40 sec Start 8: test8 3/3 Test #8: test8 ***Exception: SegFault 6.53 sec 67% tests passed, 1 tests failed out of 3 Total Test time (real) = 34.35 sec The following tests FAILED: 8 - test8 (SEGFAULT) Third one: Test project /<>/obj-mipsel-linux-gnu Start 3: test3 1/3 Test #3: test3 Passed 19.01 sec Start 5: test5 2/3 Test #5: test5 ***Exception: SegFault 1.75 sec Start 8: test8 3/3 Test #8: test8 Passed 14.19 sec 67% tests passed, 1 tests failed out of 3 Total Test time (real) = 34.99 sec The following tests FAILED: 5 - test5 (SEGFAULT) It seems that passing or seg fault seems to occur randomly. Best wishes, Sebastian [1] https://buildd.debian.org/status/logs.php?pkg=chemps2=1.8.5-1=mipsel
Bug#889859: chemps2: FTBFS on mipsel: test5 segfaults
Dear Aaron, To be honest, I haven't got the fogiest. On other architectures, it works fine. And test5 hasn't been individually changed since v1.8 was released (24 Aug 2016): https://github.com/SebWouters/CheMPS2/commits/master/tests/test5.cpp.in https://github.com/SebWouters/CheMPS2/releases Could it be that it was an individual accidental seg fault, which doesn't re-occur upon running another time? Best wishes, Sebastian
Bug#887104: Regarding chemps2 and psi4
Hi Michael and Lori, Lori: First of all, thank you for the clarification below. Hi Sebastian and Michael, > > Sorry for the confusion that TargetHDF5 files have caused. The short > answer is that TargetHDF5 is just the results of normal HDF5 detection > wrapped in a target and written to a TargetHDF5Config.cmake file. It?s > necessary for sharing dependencies in a CMake superbuild. TargetHDF5*cmake > files (as opposed to HDF5*cmake) are homespun by Psi4 and thus won?t > interfere with anything else (unless they?ve taken up the prefix Target). > I?m not sure of the legitimacy of this cmakeification either, but until the > sources of HDF5 (OS, etc.) and the project itself provides a > HDF5Config.cmake file, this is the lightest intervention I could devise. > If you want the full justification, read on. If this is unclear, please > poke me again. > > History: HDF5 and LAPACK projects have flavors of FindHDF5.cmake and > FindLAPACK.cmake files that are provided by Kitware or 3rd-party. These > have to be able to hunt down the libraries/headers on a variety of systems, > possibly also seeking support for different language interfaces or > parallelism support, thus they are very complex and may require a large > number of input specifications to be totally reproducible when run again, > even in the same CMake configuration session. Moreover, these particular > packages return their findings in CMake variables (semicolon-separated > lists), rather than a CMake target that packages them all together. Targets > are more compact and, more importantly, CMake respects their integrity and > won?t ?optimize away? repeated libraries or flags that are sometimes > required, esp. for LAPACK. The alternative to FindProject.cmake is > ProjectConfig.cmake which is instead distributed along with the project and > so provides exactly the location and features of the accompanying > particular compilation. This is firstly much shorter and, more importantly, > can be re-read at any stage of the cmake configuration with a single > variable (location of the Config file). > > Since Psi4 wants to share common dependencies with its addons (e.g., use > specialized LAPACK detection and then let libefp use the results, too, > rather than `find_package(LAPACK)`), that requires they be a target (not > variables) and findable with `find_package(... CONFIG)` (not a > FindPackage.cmake). Since HDF5 and LAPACK don?t provide these (the > situation is getting better, but until RHEL etc. distributes them widely, > still no good), Psi4 provides a light wrapper that runs FindHDF5, collects > the variables, composes a target, writes a TargetProjectConfig.cmake. On > the addon side, `find_package(PROJECT)` is replaced by > `find_package(TargetPROJECT CONFIG)` that looks for the pre-detected > TargetProjectConfig.cmake written by Psi4, then falls back to ordinary > `find_package(PROJECT)` so that the addon is fully useable w/o pieces from > Psi4. Even if using an installed version of the addon and using AddonConfig > CMake detection that has `tgt::hdf5` written into it, sufficient files are > written so that it can fall back to the generic `find_package(HDF5)`. > > Sincerely, > Lori > Michael: I guess that it cannot hurt to ship the TargetHDF5*.cmake file(s) as it is/they are "homespun by Psi4"? Additionally, it is/they are also installed in a dedicated CheMPS2 folder (usr/share/cmake/CheMPS2/) and related to the specific CheMPS2 build. Best wishes, Sebastian
Bug#887104: chemps2: bug fix #887104 and transition to python3
Hi Michael and Lori, > I recall that the folder containing CheMPS2Conf*.cmake also contains an > > HDF5 cmake file, if I'm not mistaken. > > Ah right. > > > Perhaps augmenting the file debian/libchemps2-dev.install with this HDF5 > > cmake file helps? > > Yeah, I've changed the line in debian/libchemps2-dev.install to ship all > the *.cmake files in debian/tmp/usr/share/cmake/CheMPS2, and now Psi4 > seems to find CheMPS2: > > -- Found TargetHDF5: Found HDF5: > /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/ > lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64- > linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/ > lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so > (found version 1.10.0.1) (found suitable exact version "1.10.0.1") > -- Found CheMPS2: /usr/lib/x86_64-linux-gnu/libchemps2.so.2 (found > version 1.8.5) > > I'm wondering how legit this sort of cmakeification is, though. > > Maybe somebody more versed in cmake than I am can comment whether the > /usr/share/cmake/CheMPS2 drectory/namespace avoids cmake from using that > TargetHDF5 file for other packages as well? > I've included Lori Burns from the psi4 project in the thread. She is exceptionally well-versed in cmake, and actually provided the CheMPS2 and HDF5 *.cmake files in the above noted folder. I hope she can comment. @lori: The full discussion can be followed at https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=887104 Thanks! Sebastian
Bug#887104: chemps2: bug fix #887104 and transition to python3
Hi Michael, I recall that the folder containing CheMPS2Conf*.cmake also contains an HDF5 cmake file, if I'm not mistaken. Perhaps augmenting the file debian/libchemps2-dev.install with this HDF5 cmake file helps? I'm currently in office and cannot amend and push changes to the alioth git repo, but please feel free to check and amend. Best wishes, Sebastian
Bug#887104: chemps2: bug fix #887104 and transition to python3
Dear all, Please find the required updates at: https://anonscm.debian.org/git/debichem/packages/chemps2.git/ chemps2 (1.8.5-1) UNRELEASED; urgency=medium * Changes upstream 1.8.5 * Install config files with libchemps2-dev (Closes: #887104) * Install target files with libchemps2-dev * Bump Standards-Version to 4.1.3 * Deprecate python-chemps2 package * Introduce python3-chemps2 package * Update rules: python3, dh_numpy3 * Build-Depends remove python-all, python-setuptools, python-docutils, python-sphinx, cython, python-numpy and libpython-dev * Build-Depends add python3-all (>= 3.6), python3-setuptools, python3-docutils, python3-sphinx, cython3, python3-numpy and libpython3-dev Please let me know if there are any remaining issues. Best wishes, Sebastian
Bug#841954: HDF5 1.10
Hi Graham, The alioth git repo should be fine now [1]. I've also adopted your suggested style guidelines [2]. Best wishes, Sebastian [1] https://anonscm.debian.org/cgit/debichem/packages/chemps2.git/ [2] https://debian-science.alioth.debian.org/debian-science-poli cy.html#idm45916841498176
Bug#841954: HDF5 1.10
Hi Graham, The new chemps2 version is released: https://github.com/SebWouters/CheMPS2/releases/tag/v1.8.1 I'll try do to the debian repo tomorrow. I have to reinstall a couple of things to test. If you want to merge the new release earlier based on the github release, that's also fine with me. Best wishes, Sebastian
Bug#841954: HDF5 1.10
Hi Graham, Seb, are there any other changes you want in this release? > I'll add a new tag to the chemps2 head on github this evening (or sooner) and will notify you. Best wishes, Sebastian
Bug#841954: HDF5 1.10
Hi Gilles, I've added your changes to the git repo: https://anonscm.debian.org/cgit/debichem/packages/chemps2.git I'm fine with NMU. Best wishes, Seb
Bug#808312: Fix overwrite chemps2.1.gz
Hi Andreas, The bug is hopefully fixed with https://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=c787f951661b39221db198de19577b88ac1629e1 I'll ask Graham or Michael to upload. Best wishes, Sebastian
Bug#808312: chemps2: upgrade fail
> I've tested the upgrade from 1.6-1 with a package built in my PPA > including the above changes and there were no errors. > > I believe the version number in breaks and replaces should be 1.6-2~, > in case backported versions exist. > > Breaks: libchemps2-1 (<< 1.6-2~) > Replaces: libchemps2-1 (<< 1.6-2~) > Adjusted: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=dd783f08a241dd9cc578f450296d0dd3f4843740 Thanks!
Bug#808312: chemps2: upgrade fail
Hi all, I hope this fixes bug #808312: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=6c7ed80faddc63765bc8e995c7fce14cfff81210 ? The only thing what happened in 1.6-2 is a move of the manpage from the library (libchemps2-1) to the binary package (chemps2). Best wishes, Sebastian
Bug#807189: Closing bug chain
Hi Bas, Graham, Michael, and Giacomo, The bug fix is available at http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=0a34f4f9d9289ab46090233470d4de690f843d45 for a few days already. Would it be possible to recompile and upload the new version to close the bug? Thanks! Sebastian
Bug#807189: chemps2: Update build dependencies for GSL 2.x
Dear Bas, Your patch has been merged in http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=0a34f4f9d9289ab46090233470d4de690f843d45 Best wishes, Sebastian
Bug#795789: [Debichem-devel] Bug#796065: chemps2: deprecation of python-support
Hi Graham and Daniel, I uploaded chemps2 1.5-2 some days agao but didn't update the debian/1.5-2 tag to refer to the correct commit. Unfortunately, I only saw Daniel's updated watch file (bug #795789) after doing the upload. Are you familiar with Lintian [1]? While doing test builds of chemps2, I noticed the following warnings: W: chemps2 source: out-of-date-standards-version 3.9.5 (current is 3.9.6) W: chemps2-doc: embedded-javascript-library usr/share/doc/libchemps2/html/_static/jquery.js please use libjs-jquery W: chemps2-doc: embedded-javascript-library usr/share/doc/libchemps2/html/_static/underscore.js please use libjs-underscore It would be good to resolve these so that chemps2 can be Lintian-clean. I've uploaded a few changes: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=2421243c952a8afbe162a609d392fd7ef6a966d3 * Fix the jquery.js and underscore.js warnings from lintian * Change the Standards-Version * Changed the watch file as Daniel suggested in bug #795789 I don't know if just changing the Standards-Version number does the trick. Do you encounter any problems? Graham (and all other sponsors): Also please do not upload the 1.5-3 yet. I will make a 1.6 release upstream when the time is due, and adjust the alioth repo accordingly (except for the symbols file - I'm on the prehistoric ubuntu 14.04). This means: adding the executable to the chemps2 package. I also saw on https://lintian.debian.org/full/debichem-de...@lists.alioth.debian.org.html#chemps2_1.5-2 that it might be good to have a changelog upstream. That's added now as well: https://github.com/SebWouters/CheMPS2/blob/c8103d1d9f85f63eaf29a570d2a6d13c7b24dd4b/CHANGELOG Comments are, as usual, very welcome. I followed pyscf's style ( https://github.com/sunqm/pyscf/blob/master/CHANGELOG). Best wishes, Sebastian
Bug#796065: chemps2: deprecation of python-support
Hi Luca, Thanks for the heads-up! It's fixed in the current git head: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/commit/?id=1766d59d4403cea6360989643322e3b0d99bf613 Best wishes, Sebastian
Bug#795138: #795138 - chemps2: FTBFS: invalid dates in changelog
Fixed at current HEAD: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/ Best wishes, Seb
Bug#792051: [Debichem-devel] Bug#792051: chemps2: FTBFS on kFreeBSD: BLAS API not found.
Hi Graham, Thank you for your comments. I've adapted them in the git repo on alioth. Best wishes, Sebastian
Bug#792047: chemps2: FTBFS on i386: points sphinx at wrong directory
Hi Michael and Aaron,
I committed what you asked for to the git:
http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/tree/debian/rules
Only the build directory obj-${...} is changed to obj-${DEB_HOST_GNU_TYPE},
as I gather from e.g.
https://packages.debian.org/sid/i386/libhdf5-8/filelist that the
installation directory is still
/usr/lib/i386-linux-gnu/.
Best wishes,
Sebastian
Bug#792051: chemps2: FTBFS on kFreeBSD: BLAS API not found.
Hi Aaron and Michael, I've uploaded the changes to the git repo: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/ As I haven't changed upstream source, do I restick debian/1.5-1, or does this become a new version? In case of the latter: any preference for naming schemes? ( I added the bug closures in the changelog: http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/tree/debian/changelog ) Best wishes, Sebastian 2015-07-11 21:23 GMT-04:00 Aaron M. Ucko u...@debian.org: Sebastian Wouters sebastianwout...@gmail.com writes: Hi Aaron, Hi! Thanks for the quick response. I can add the dependency, but is there an easy way to test beforehand whether it will help? I just tested on a kFreeBSD porterbox (falla.debian.org), and can confirm that it does. The library itself should in principle be sufficient as the c-functions are declared external in the chemps2 source code itself: https://github.com/SebWouters/CheMPS2/blob/master/CheMPS2/include/chemps2/Lapack.h All the same, the build-time linker ordinarily relies on (unversioned) lib*.so symlinks, which are also relegated to -dev packages so that multiple versions of runtime packages can coexist. On Linux, CMake somehow figures out that it can explicitly point the linker at /usr/lib/libatlas.so.3gf and the like, but it doesn't do so on kFreeBSD, and being able to specify -latlas, etc. is cleaner anyway. Thanks for checking! -- Aaron M. Ucko, KB1CJC (amu at alum.mit.edu, ucko at debian.org) http://www.mit.edu/~amu/ | http://stuff.mit.edu/cgi/finger/?a...@monk.mit.edu
Bug#792051: chemps2: FTBFS on kFreeBSD: BLAS API not found.
Hi Aaron,
I can add the dependency, but is there an easy way to test beforehand
whether it will help?
The library itself should in principle be sufficient as the c-functions are
declared external in the chemps2 source code itself:
https://github.com/SebWouters/CheMPS2/blob/master/CheMPS2/include/chemps2/Lapack.h
It also seems that the installation paths are identical:
https://packages.debian.org/sid/amd64/libatlas3-base/filelist
https://packages.debian.org/sid/kfreebsd-amd64/libatlas3-base/filelist
https://packages.debian.org/sid/kfreebsd-i386/libatlas3-base/filelist
So I don't understand why adding libatlas-base-dev would help. Are there
precendents of this issue / this fix for this issue?
It seems rather strange that FindBLAS.cmake doesn't find it, because it's
the same CMake package for amd64/i386 and kfreebsd-amd64/kfreebsd-i386. I
just don't understand yet how this bug can happen. But if only the
BLAS/LAPACK library is needed, and not the headers, I think this is
actually a bug of CMake and not of chemps2?
That being said, unless you strongly believe that switching to
libatlas-base-dev would help, there are known workarounds to fix it for
CMake / chemps2, e.g. passing the LAPACK libraries with
-DLAPACK_LIBRARIES=/usr/ at the configuring stage:
https://github.com/SebWouters/CheMPS2/blob/master/CMakeLists.txt (lines
73-77). If Michael can print the content of that variable for sid just
after line 77 with
message(STATUS LAPACK libs = ${LAPACK_LIBRARIES})
then I (or Michael) can adjust the rules file accordingly. We can filter
DEB_HOST_MULTIARCH for kfreebsd ( which should be OK:
https://packages.debian.org/sid/kfreebsd-amd64/libhdf5-dev/filelist ;
https://packages.debian.org/sid/kfreebsd-i386/libhdf5-dev/filelist ) and if
it's in
DEB_HOST_MULTIARCH, add the line -DLAPACK_LIBRARIES=/usr/ to the
configure specifications. What do you think?
Best wishes,
Sebastian
Bug#771112: ITP: chemps2 -- spin-adapted DMRG for ab initio quantum chemistry
Git repository migrated to http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/ in response to the questions and remarks in http://lists.alioth.debian.org/pipermail/debichem-devel/2015-June/005954.html http://lists.alioth.debian.org/pipermail/debichem-devel/2015-June/005963.html
Bug#771112: Fwd: ITP: chemps2 -- spin-adapted DMRG for ab initio quantum chemistry
Updates with respect to previous message: * v1.5 was released : https://github.com/SebWouters/CheMPS2/releases/tag/v1.5 * chemps2-1.5 will be part of the alpha releases of psi4 ( http://psicode.org/ ) and horton ( http://theochem.github.io/horton/ ) * chemps2 is also interfaced with pyscf ( https://github.com/sunqm/pyscf/tree/master/future/dmrgscf ) * the v1.5 source, ready to be packaged, can be found at : http://anonscm.debian.org/cgit/debichem/packages/libchemps2.git/ --- Package: wnpp Severity: wishlist Owner: Sebastian Wouters sebastianwout...@gmail.com * Package name: chemps2 Version : 1.5 Upstream Author : Sebastian Wouters sebastianwout...@gmail.com * URL : https://github.com/SebWouters/CheMPS2 * License : GPLv2 Programming Lang: C++, Python Description : spin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI): up to 40 electrons in 40 orbitals for general active spaces; and up to 100 electrons in 100 orbitals for one-dimensional active spaces, such as the pi-system of all-trans polyenes. In addition, DMRG allows one to obtain the 2-RDM of the active space efficiently. The method is therefore ideal to replace the FCI solver in the complete active space configuration interaction (CASCI) and complete active space self consistent field (CASSCF) methods, when the active space sizes become prohibitively expensive for FCI. The corresponding methods are called DMRG-CI and DMRG-SCF, respectively. Because DMRG can handle the abovementioned active space sizes, it allows one to obtain FCI energies for small systems such as dimers, while for larger systems it is ideal to treat the static/strong correlation in a large active space. The design philosophy for chemps2 is to be a lightweight, efficient, and stable library. For an input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. With the latter, various molecular properties can be calculated, as well as the gradient and Hessian for orbital rotations or nuclear displacements. In addition, several correlation functions can be obtained to investigate the electronic structure in the active space. In the future, the parallelization of chemps2 for shared memory architectures will be extended to a hybrid scheme with both shared (OpenMP) and distributed (MPI) memory parallelization. In addition, the calculation of the 2-RDM of the active space will be extended to the 3-RDM. Unless the user is a code developer for ab initio quantum chemistry, this library will most likely be installed as a requirement for a full quantum chemistry package such as psi4 (http://www.psicode.org/), horton (http://theochem.github.io/horton/), or pyscf (https://github.com/sunqm/pyscf). For more information on chemps2, please take a look at the user manual (http://sebwouters.github.io/CheMPS2/index.html) and the papers listed on that webpage. Usefulness: chemps2 will be part of psi4 (http://www.psicode.org/), horton (http://theochem.github.io/horton/), and pyscf (https://github.com/sunqm/pyscf). psi4 is, and horton will be, packaged for debian and redhat. Maintaining: As the upstream author of chemps2, developed at Ghent University, I want my library to be useful for others. Therefore the library will be integrated in other quantum chemistry packages. Since I have ongoing employment in academia, I will continue to maintain the upstream source as well as the package for this intent.
Bug#771112: RFS answered by the debichem packaging team
Dear mentors, Michael Banck of the debichem packaging team is currently helping. I have opted to remove libchemps2 from mentors.debian.net, as it is undergoing changes at the moment. Progress can be tracked at http://anonscm.debian.org/cgit/debichem/packages/libchemps2.git http://lists.alioth.debian.org/pipermail/debichem-devel/2014-November/005822.html Best regards, Sebastian
Bug#771372: RFS: libchemps2/1.4-1 [ITP] -- spin-adapted DMRG for ab initio quantum chemistry
Package: sponsorship-requests Severity: wishlist Dear mentors, I am looking for a sponsor for my package libchemps2 * Package name: libchemps2 Version : 1.4-1 Upstream Author : Sebastian Wouters sebastianwout...@gmail.com * URL : https://github.com/SebWouters/CheMPS2 * License : GPLv2 Section : libs It builds the binary packages: libchemps2-1 - spin-adapted DMRG for ab initio quantum chemistry libchemps2-dev - C++ headers, static library, and symlink for libchemps2-1 and would thereby close the following bug: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=771112 libchemps2 will be needed for psi4 (http://www.psicode.org/) horton (http://theochem.github.io/horton/) pyscf (https://github.com/sunqm/pyscf) psi4 is, and horton will be, packaged for debian. To access further information about this package, please visit the following URL: http://mentors.debian.net/package/libchemps2 Alternatively, one can download the package with dget using this command: dget -x http://mentors.debian.net/debian/pool/main/libc/libchemps2/libchemps2_1.4-1.dsc More information about libchemps2 can be obtained from: https://github.com/SebWouters/CheMPS2 http://arxiv.org/abs/1312.2415 http://sebwouters.github.io/CheMPS2/index.html Best regards, Sebastian Wouters
Bug#771112: ITP: chemps2 -- spin-adapted DMRG for ab initio quantum chemistry
Package: wnpp Severity: wishlist Owner: Sebastian Wouters sebastianwout...@gmail.com * Package name: chemps2 Version : 1.4 Upstream Author : Sebastian Wouters sebastianwout...@gmail.com * URL : https://github.com/SebWouters/CheMPS2 * License : GPLv2 Programming Lang: C++, Python Description : spin-adapted DMRG for ab initio quantum chemistry chemps2 provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements. Usefulness: chemps2 will be needed for psi4 (http://www.psicode.org/), horton (http://theochem.github.io/horton/), and pyscf (https://github.com/sunqm/pyscf). psi4 is, and horton will be, packaged for debian and redhat. Maintaining: As the upstream author of chemps2, developed at Ghent University, I want my library to be useful for others. Therefore the library will be integrated in other quantum chemistry packages. Since I have an ongoing employment in academia, I will continue to maintain the upstream source as well as the package for this intent.
