greglandrum/yaehmop issues and pull requests

#41 - remove a bunch of compiler warnings

Pull Request - State: closed - Opened by greglandrum 10 months ago
Labels: enhancement

#40 - Fix segfault in memory cleanup

Pull Request - State: closed - Opened by jan-grimo over 1 year ago
Labels: bug

#39 - a bit of modernization

Pull Request - State: closed - Opened by greglandrum almost 2 years ago

#38 - Compilation errors on MacOS

Issue - State: closed - Opened by jasondbiggs about 2 years ago - 1 comment

#37 - Compiling viewkel on M2 MacBook Pro

Issue - State: open - Opened by jdacchio about 2 years ago - 3 comments

#36 - Overlap integrals implemented

Issue - State: closed - Opened by Leticia-maria over 2 years ago - 5 comments

#35 - Update makefile.linux

Pull Request - State: closed - Opened by stge4code about 4 years ago - 1 comment

#34 - fix a problem with double memory deallocation

Pull Request - State: closed - Opened by greglandrum about 4 years ago
Labels: bug

#33 - Fix a couple of leaks

Pull Request - State: closed - Opened by ricrogz over 4 years ago - 1 comment

#32 - changed printing suspicious distances to status_file not stderr

Pull Request - State: open - Opened by richardjgowers almost 6 years ago

#31 - added quasi constructor functions for cell/details

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago

#30 - allowed customising bind binary name

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago - 1 comment

#29 - remove C99 style variable declarations (some compilers cry)

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago

#28 - added blas/lapack link commands for run_eht

Pull Request - State: closed - Opened by richardjgowers almost 6 years ago - 2 comments

#27 - add yaehmop include dir in conda build

Issue - State: closed - Opened by richardjgowers about 6 years ago - 5 comments

#26 - Modify the header install path for yaehmop

Pull Request - State: closed - Opened by psavery about 6 years ago - 2 comments

#25 - Add some install instructions to CMakeLists.txt

Pull Request - State: closed - Opened by psavery about 6 years ago - 3 comments
Labels: enhancement

#24 - removed using_the_mac stuff from tightbind

Pull Request - State: closed - Opened by richardjgowers about 6 years ago - 2 comments
Labels: enhancement

#23 - Allow calling the eHT code as a library

Pull Request - State: closed - Opened by greglandrum about 6 years ago - 12 comments

#22 - added version string cli

Pull Request - State: closed - Opened by richardjgowers about 6 years ago - 3 comments
Labels: enhancement

#21 - conda Windows build

Issue - State: closed - Opened by richardjgowers about 6 years ago - 15 comments

#20 - replace f2c requirements with gmfortran-translated files

Pull Request - State: closed - Opened by greglandrum over 6 years ago - 2 comments

#19 - How to compile on a modern mac

Issue - State: closed - Opened by thegodone over 6 years ago - 2 comments

#18 - Updated C, Na, and Si parameters with fit data

Pull Request - State: closed - Opened by psavery over 7 years ago - 3 comments

#17 - Print MO information to stdout when needed

Pull Request - State: closed - Opened by psavery over 8 years ago - 1 comment

#16 - Add special case for MOs print all if left empty, 0, negative, etc.

Pull Request - State: closed - Opened by ghutchis over 8 years ago - 4 comments
Labels: enhancement

#15 - Moved an increment to prevent crashing.

Pull Request - State: closed - Opened by psavery over 8 years ago - 4 comments
Labels: bug

#14 - Fixed a bug where cell vectors did not get initialized

Pull Request - State: closed - Opened by psavery over 8 years ago - 2 comments
Labels: bug

#13 - Fixed static linking options for Apple

Pull Request - State: closed - Opened by psavery over 8 years ago

#12 - Resize char array to prevent crashing on Mac

Pull Request - State: closed - Opened by psavery over 8 years ago

#11 - Added options for linking to blas and lapack

Pull Request - State: closed - Opened by psavery over 8 years ago - 2 comments

#10 - User can now specify parameter file as a third arg

Pull Request - State: closed - Opened by psavery over 8 years ago - 1 comment

#9 - Added an option to use stdin and stdout

Pull Request - State: closed - Opened by psavery over 8 years ago - 7 comments

#8 - Removed some of the printing during runtime

Pull Request - State: closed - Opened by psavery over 8 years ago - 3 comments

#7 - Added a message to help debug bad input files

Pull Request - State: closed - Opened by psavery over 8 years ago

#6 - Added default eht params in case file not found

Pull Request - State: closed - Opened by psavery over 8 years ago

#5 - Fixed all compiler warnings.

Pull Request - State: closed - Opened by psavery over 8 years ago - 1 comment

#4 - Cleanup

Pull Request - State: closed - Opened by psavery over 8 years ago - 2 comments

#3 - Added a CMakeLists.txt file for compiling bind

Pull Request - State: closed - Opened by psavery over 8 years ago

#2 - Made several changes for incorporation into Avogadro

Pull Request - State: closed - Opened by psavery over 8 years ago - 2 comments

#1 - Added a CMakeLists.txt file for compiling bind

Pull Request - State: closed - Opened by psavery over 8 years ago - 3 comments

GitHub / greglandrum/yaehmop issues and pull requests