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History Graph
Commit | Author | Details | Committed | ||||
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b7b1257b0146 | Axel Kohlmeyer | remove attempts to use urllib and use curl for all downloading. restore… | Aug 8 2017 | ||||
30431d4edb77 | Axel Kohlmeyer | rework Install.py for gpu library. make it consistent with other lib folders… | Aug 8 2017 | ||||
c53a84a967c0 | Axel Kohlmeyer | update README file for lib/mscg | Aug 8 2017 | ||||
b7b62f6893c2 | Axel Kohlmeyer | do not pollute global namespace by including mscg header in fix header | Aug 8 2017 | ||||
d2b0c287d26e | Axel Kohlmeyer | add local makefile overrides to be compatible with standard suffixes | Aug 8 2017 | ||||
b3244f9c9807 | Axel Kohlmeyer | more lib compilation updates | Aug 8 2017 | ||||
8bba29d91e11 | Axel Kohlmeyer | more lib installation cleanup | Aug 7 2017 | ||||
135b1650f11c | Axel Kohlmeyer | revamp of library builds | Aug 7 2017 | ||||
0a54c34e34c2 | Steve Plimpton/GitHub | Merge pull request #600 from akohlmey/install-and-docs-reviewed | Aug 7 2017 | ||||
a8f6a95cba50 | Steve Plimpton/GitHub | Merge pull request #605 from rbberger/bash_on_windows | Aug 7 2017 | ||||
e0f9a7c34c39 | Richard Berger | Adds BOW tutorial link in main menu | Aug 7 2017 | ||||
aaf17bde3ff9 | Richard Berger | Added tutorial for using LAMMPS in Bash on Windows | Aug 7 2017 | ||||
5ad8a3332dfc | Axel Kohlmeyer/GitHub | Merge pull request #55 from GarrettTow/patch-1 | Aug 5 2017 | ||||
ca7a3a6316dd | GarrettTow/GitHub | Fixed typo in "compute_voronoi_atom.txt" | Aug 4 2017 | ||||
163ed276181a | Axel Kohlmeyer | update .gitignore | Aug 4 2017 | ||||
23ca0099f7ab | Axel Kohlmeyer | more updates to kim/Install.py to restore missing functionality and align with… | Aug 4 2017 | ||||
59ac6ef57357 | Axel Kohlmeyer | correct a link and a name for OpenKIM | Aug 4 2017 | ||||
2fa16bcd4ca9 | Axel Kohlmeyer | make overlapping links to references unique to avoid anchor label errors | Aug 4 2017 | ||||
e84b6d806704 | sjplimp/GitHub | Merge pull request #602 from rbberger/pylammps_fixes | Aug 4 2017 | ||||
96d37128170f | Richard Berger | Add missing link flag | Jul 31 2017 | ||||
b395ef00b446 | Richard Berger | Update tutorial_pylammps.txt | Jul 31 2017 | ||||
d3169eeab3e7 | Richard Berger | Remove Make.py reference in PyLammps examples | Jul 31 2017 | ||||
71553cf7328e | Richard Berger | Fix PyLammps regression after output.cpp change | Jul 31 2017 | ||||
9bfd9267fabb | Axel Kohlmeyer | update and automate the QUIP configuration so that no environment variables are… | Jul 28 2017 | ||||
7d0d701eaf09 | Axel Kohlmeyer | add reference outputs for QUIP/GAP example | Jul 28 2017 | ||||
841a92c7fada | Axel Kohlmeyer | remove unused variable | Jul 28 2017 | ||||
85120842dd84 | Axel Kohlmeyer | update QUIP examples to closer match typical LAMMPS examples | Jul 28 2017 | ||||
3ebf561e0dea | Axel Kohlmeyer | remove tarball after unpacking | Jul 28 2017 | ||||
ffb778cf9b25 | Axel Kohlmeyer | make Install.py for lib/smd and lib/voronoi consistent | Jul 28 2017 | ||||
f3850da9fe9d | Axel Kohlmeyer | clean up makefiles provide "serial" and "mpi" targets for atc and awpmd | Jul 28 2017 | ||||
e7d9aabca6ba | Axel Kohlmeyer | Merge branch 'kim-install' into install-and-docs-reviewed | Jul 28 2017 | ||||
e3973796bacc | Axel Kohlmeyer | fix bug in power operator in LAMMPS variable expressions | Jul 27 2017 | ||||
c494ec35e242 | Axel Kohlmeyer | correct symbolic links to shared Install.py file | Jul 27 2017 | ||||
6d0a2286240a | sjplimp/GitHub | Merge pull request #599 from lammps/kim-doc | Jul 27 2017 | ||||
acf6d54ec170 | Axel Kohlmeyer | python3 port, yet untested | Jul 27 2017 | ||||
0427f6205ec5 | Axel Kohlmeyer | fix typo | Jul 27 2017 | ||||
72419b631313 | Axel Kohlmeyer | Merge remote-tracking branch 'github/kim-doc' into install-and-docs-reviewed | Jul 27 2017 | ||||
da7a5f55d3e4 | Axel Kohlmeyer | Merge branch 'kim-install' into install-and-docs-reviewed | Jul 27 2017 | ||||
934cbbbecaff | Steve Plimpton | restore lost KIM doc section in Section packages | Jul 27 2017 | ||||
2806f070a40f | sjplimp/GitHub | Merge pull request #598 from akohlmey/last-minute-changes | Jul 26 2017 | ||||
715c797df051 | Axel Kohlmeyer | simplify Install.py for voronoi | Jul 26 2017 | ||||
fd6e11f8217a | Axel Kohlmeyer | convert copies of Install.py files to symlinks | Jul 26 2017 | ||||
f7a243a4d9ee | Axel Kohlmeyer | convert explicit copies back into symbolic links | Jul 26 2017 | ||||
f0d286358ea0 | Axel Kohlmeyer | must not include system headers within 'extern "C"' blocks. breaks with MPICH | Jul 26 2017 | ||||
51a06334ad84 | Axel Kohlmeyer | avoid invalid calls to memcpy(): when ndot == 0, pointers may be NULL | Jul 26 2017 | ||||
aa5ea95a0f34 | Axel Kohlmeyer | avoid integer overflow and remove unused function argument causing it | Jul 26 2017 | ||||
60c67b07dc37 | Axel Kohlmeyer | import updated fix msst file with some additional cleanup and simplification | Jul 26 2017 | ||||
a59b7e4d5647 | Steve Plimpton | patch 24Jul17 | Jul 24 2017 | ||||
2eaea2d274e5 | sjplimp/GitHub | Merge pull request #594 from junghans/license | Jul 24 2017 | ||||
1ddace4dba51 | sjplimp/GitHub | Merge pull request #595 from libAtoms/idces2quip | Jul 24 2017 | ||||
af3d0ca381dd | sjplimp/GitHub | Merge pull request #593 from akohlmey/collected-bug-fixes-and-small-updates | Jul 24 2017 | ||||
c24e316baaa6 | Axel Kohlmeyer | avoid floating point overflows in iterative solvers of fix shake | Jul 23 2017 | ||||
2c6e177d5c55 | Axel Kohlmeyer | avoid reporting negative memory allocation when memory_usage() is called before… | Jul 23 2017 | ||||
7b2182833fea | Axel Kohlmeyer | disallow binary output with dump style local. fixes #596 | Jul 22 2017 | ||||
1afab981b022 | Max Veit | Clarified some points in in.molecular example | Jul 22 2017 | ||||
1af937e99d71 | Axel Kohlmeyer/GitHub | Update in.molecular | Jul 22 2017 | ||||
4e0a249e2779 | Max Veit | Add a (contrived) molecular example for USER-QUIP | Jul 22 2017 | ||||
edc756a65f76 | Christoph Junghans | LICENSE: update address of Free Software Foundation | Jul 22 2017 | ||||
a477f26477fa | Axel Kohlmeyer | add support for trapping floating point exception as an optional compile time… | Jul 21 2017 | ||||
b1b399d5c3dd | Axel Kohlmeyer | update readme for examples | Jul 21 2017 | ||||
00474ab09dcd | Axel Kohlmeyer | handle one more case where allowing shifted potential with cutoff 0.0 would… | Jul 21 2017 | ||||
733ea61bf107 | Axel Kohlmeyer | correct typo in USER-REAXC code | Jul 21 2017 | ||||
5c13b087e4a1 | sjplimp/GitHub | Merge pull request #592 from akohlmey/reaxc-bugfix | Jul 21 2017 | ||||
ec23aef20b22 | Axel Kohlmeyer | fix reaxc division by zero bug also for USER-OMP variant | Jul 21 2017 | ||||
61b1487cbd93 | Axel Kohlmeyer | avoid division by zero in reaxff bond interaction computations in very rare… | Jul 21 2017 | ||||
3449d4226701 | Axel Kohlmeyer | include pair style kim doc changes that were accidentally included in PR #590 | Jul 20 2017 | ||||
e53583d9c652 | sjplimp/GitHub | Merge pull request #590 from lammps/fortran-dftb | Jul 20 2017 | ||||
551001f172a3 | Axel Kohlmeyer | revert change, that is part of the kim-install branch and changeset | Jul 20 2017 | ||||
5dbe2df85455 | Axel Kohlmeyer | revert change that accidentally undoes part of PRs #583 and #588 | Jul 20 2017 | ||||
3f83396837ea | sjplimp/GitHub | Merge pull request #588 from akohlmey/colvars-quickfix | Jul 20 2017 | ||||
59db5f6a1782 | Steve Plimpton | update of Fortran-DFTB interface to be compatible with fix msst | Jul 20 2017 | ||||
1b704bab18ba | Axel Kohlmeyer | Merge branch 'colvars-safer-makefiles' of https://github. | Jul 20 2017 | ||||
c98f6140e755 | Giacomo Fiorin | Change order of targets in Makefiles for Colvars | Jul 20 2017 | ||||
5031f5b8079c | Giacomo Fiorin | Comment out use by Colvars of Makefile.lammps from other packages | Jul 20 2017 | ||||
9d0d90c03860 | Axel Kohlmeyer | README clarification from giacomo | Jul 20 2017 | ||||
66154e8a8b31 | Axel Kohlmeyer | avoid makefile failure, if LAMMPS has not been configured yet | Jul 20 2017 | ||||
d2f76ae3945b | Axel Kohlmeyer/GitHub | Merge pull request #586 from ellio167/kim-install | Jul 20 2017 | ||||
3cd597e948fa | sjplimp/GitHub | Merge pull request #585 from akohlmey/make-py-manual-cleanup | Jul 20 2017 | ||||
eca61226c267 | sjplimp/GitHub | Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19 | Jul 20 2017 | ||||
fac3e3daa237 | sjplimp/GitHub | Merge pull request #581 from libAtoms/idces2quip | Jul 20 2017 | ||||
72e5f537c8d0 | sjplimp/GitHub | Merge pull request #576 from akohlmey/sanitizer-changes | Jul 20 2017 | ||||
84065dde2112 | Ryan S. Elliott | Refactor lib/kim/Install.py; works with phtyon 3 2.7 | Jul 20 2017 | ||||
bdd2f3a6b2c7 | Axel Kohlmeyer | remove references to Make.py and USER-CUDA | Jul 20 2017 | ||||
a351977c5904 | Axel Kohlmeyer | update manual links that got broken when removing and renumbering a section | Jul 20 2017 | ||||
8499e72cdc91 | Axel Kohlmeyer | updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with… | Jul 20 2017 | ||||
ef9fb944c727 | Giacomo Fiorin | Detect number of processors for make | Jul 20 2017 | ||||
187a80be7738 | Giacomo Fiorin | Add forgotten decode() in Install.py | Jul 20 2017 | ||||
355aad969166 | Axel Kohlmeyer | restore python3 support. this now can run with python 2.7.13 and 3.5.3. | Jul 19 2017 | ||||
ec42a6058799 | Axel Kohlmeyer/GitHub | Merge pull request #584 from ellio167/kim-install | Jul 19 2017 | ||||
ee6cac826e65 | Giacomo Fiorin | Update Colvars to version 2017-07-15 and support automated builds for it | Jul 19 2017 | ||||
f181a0bfabbb | Ryan S. Elliott | Update lib/kim/Install.py for phthon 2.7 conversion | Jul 19 2017 | ||||
52a1c54d500e | Axel Kohlmeyer | support QUIP wrapper API version query, relax hybrid restriction to allow… | Jul 19 2017 | ||||
fcf9607a6666 | Max Veit | Update USER_QUIP docs to clarify use of "special_bonds" | Jul 19 2017 | ||||
81f342aafa23 | Axel Kohlmeyer | fix variable name bug and synchronize with other ported Install.py files | Jul 19 2017 | ||||
7ccb0d37cdd6 | Axel Kohlmeyer | port USER-SMD folder. make voronoi consistent with it | Jul 18 2017 | ||||
03cd4c525557 | Axel Kohlmeyer | ported lib/voronoi/Install.py to python 3.x and tested with 2.7 | Jul 18 2017 | ||||
148364949e21 | Axel Kohlmeyer | fix memory corruption issue in fix reax/c/species | Jul 18 2017 | ||||
17aff29fe2e7 | Axel Kohlmeyer | fix off-by-one bug when copying strings | Jul 18 2017 | ||||
f96b9e0dcf55 | Axel Kohlmeyer | add various checks and improvements to identify incompatible uses and warn or… | Jul 18 2017 | ||||
5cbaf7ca1d32 | Axel Kohlmeyer | correct commands table format issue | Jul 18 2017 |
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