Releases | Open Source Science

Now that all warnings have been addressed, hibridon adopts a zero warning policy: a build will fail on warnings, except those which are flagged as false positives using disable-warnings tag (currently only needed for gfortran builds) in source code. This will help preventing the introduction of bugs.
removed dummy argument readpt from sav<base-id> subroutines (savusr for user-defined bases) becaused it was never used (commit 918d729).

Fixed cmake build system with ENABLE_PROFILING=ON
Increased the maximum length of path to the help file is (256 instead of 80), thus reducing the risk of the help command to fail (commit ecc26b5).
Fixed a buffer overwrite bug in bound, where dsygvx was called with a vector ifail that was undersized
Fixed typo that caused stmix subroutine (used by stmix command) to misfunction in some cases (commit ecc26b5).
Fixed bug in tenxsc command with base 04.
Fixed misleading error messages in subroutines prsbr and stmix (commits 1f60dd9, 5632b9f, 2dda188)
Fixed uninitialized variable batch in subroutine stmix, which caused the message "ENERGY DIFFERENCE OF SMT FILES NOT EQUAL TO DELE" to be unintentinally displayed in batch mode (commit 9434475)

- Fortran
Published by g-raffy 9 months ago

switched the license file to GNU General Public License v3.0 (https://www.gnu.org/licenses/gpl-3.0.en.html)
Removed optimization flags (-march=native and -xhost) that can cause hibridon to malfunction (#223)
Batch mode is now automatically enabled when --com option is used (#221)
All arrays are now allocated on the heap instead of only arrays bigger than 10 bytes (ifort only)
Turned link time optimization off by default because it can break code (#44)
Official documentation is now hosted on https://github.com/hibridon/hibridon/wiki instead of http://www2.chem.umd.edu/groups/alexander/hibridon

Fixed various bugs discovered now that all bases are covered by tests. Bases affected: 03, 07, 08, 11, 14, 15, 17, 19, 22, 23, 24, 26, 28
Fixed bug that caused basis 30 to fail when j1 or j2 exceed 9 (the limit is now 99) pull request #228
Fixed bugs in save command for bases 02-03, 05-09, 11-18, 20-30
Fixed bug in cph2 test #48
Fixed bug in basis 26 #40
Fixed bug detected when adding tests for nerg > 1
Fixed bug in ancou

- Fortran
Published by g-raffy over 2 years ago

Modified licence for Hibridon 5.0: GPLv3 licence
Added version control using GIT, source code hosted on GitHub
Replaced custom build system with CMake (#8)
Changed fortran source code from fixed source form to free source form
Code is now using fortran features up to the 2008 standard
Removed previous custom preprocessing (ftconv) system and replaced with fpp (Fortran PreProcessor)
Added interactive command testpot that replaces the testpot program
Made the v2 array (angular coupling matrices) growable to replace its arbitrary hardcoded size - This reduces Hibridon memory footprint (#51)
Replaced hardcoded kmax value with a runtime argument (-k <KMAX>) - This allows to control Hibridon memory footprint without recompiling (#44)
Updated most common blocks into modules (#7)
Changed informations displayed in headers of the log files
Made quantum state variables local instead of global (#201)

Added automatic testing of Hibridon (#160)
Added continuous integration - This validates the code for MacOS and Linux using either gfortran or ifort (c6d06c0, b56c086)
Added the -c <COMFILE> runtime argument to specify a command file (32b6ada)

Fixed bug to allow proper handling of the WFU files bigger than 2GB (!!! WFU file format has changed !!!) (#110)

- Fortran
Published by ppfn about 3 years ago

ecosyste.ms