FriendsofECCE ECCE issues

FriendsofECCE / ECCE

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

Other

9 stars 5 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Many app Makefiles are out of date missing dependencies on libjpeg and libfreetype

#41 hjjvandam opened 2 years ago
1
Case insensitive name collisions

#40 joshuata opened 5 years ago
0
ECCE on openSUSE (looks good so far)

#39 DetlevCM opened 5 years ago
0
Add support for ORCA

#38 DetlevCM opened 6 years ago
6
Lots of warnings: dynamic exception specifications are deprecated in C++11

#37 yurivict opened 6 years ago
0
Build fails: error: 'GLUquadricObj' does not name a type

#36 yurivict opened 6 years ago
3
Build fails

#35 yurivict opened 6 years ago
2
wxWidgets 2.8 Unicode Support

#34 dustinrb opened 7 years ago
2
Parsing of GEOMTRACE for Gaussian calcs: Standard vs Input orientation

#33 ohlincha closed 7 years ago
0
dft grid size in different versions of gaussian

#32 ohlincha closed 7 years ago
1
ECCE doesn't build on debian 9

#31 ohlincha closed 7 years ago
18
Migrate 3rd Party Libraries to Platform Provided Versions

#30 dustinrb opened 7 years ago
0
G03/09 parser: importing gaussian log file -- " Warning: This calculation does not have a valid basis set. Orbitals cannot be computed."

#29 ohlincha opened 7 years ago
3
G03/9 parser: Mixed basis set display MO issue

#28 ohlincha opened 7 years ago
0
Gaussian 09 -- Assertion (false) failed trying to access out-of-bounds index in PropTSVecTable ASSERTION PropTSVecTable.C:126

#27 ohlincha opened 7 years ago
0
G03/9 Parser -- computations with symmetry show up as failing

#26 ohlincha closed 7 years ago
3
G03/9 parser: TD-DFT jobs show up as failed.

#25 ohlincha closed 7 years ago
6
G03/9 parser: sometimes geometry trace doesn't get read/displayed properly.

#24 ohlincha closed 7 years ago
4
G03/9 parser: Impossible to see whether orbital virtual or occupied with nosymm

#23 ohlincha closed 7 years ago
6
Check if reported DirDyVTST error is reproducible

#22 ohlincha opened 7 years ago
0
Add support for Gamess US

#21 ohlincha opened 7 years ago
0
Add support for Dalton

#20 ohlincha opened 7 years ago
0
Remove support for G98

#19 ohlincha opened 7 years ago
0
Investigate compiling ECCE under cygwin

#18 ohlincha opened 7 years ago
0
Add G16 specific support

#17 ohlincha closed 7 years ago
0
Replace build_ecce with a more standard way of compiling

#16 ohlincha opened 7 years ago
4
Standardised testing of builds

#15 ohlincha opened 7 years ago
0
A quick introduction to contributing to development is needed

#14 ohlincha opened 7 years ago
0
A proper User Manual needs to be written

#13 ohlincha opened 7 years ago
0
Provide a tutorial for 1) installation 2) modifying queues and 3) getting started with simple calcs

#12 ohlincha opened 7 years ago
0
Remove support for AMICA

#11 ohlincha opened 7 years ago
0
Update bundled NWChem version to latest

#10 ohlincha closed 7 years ago
2
Add explicit Gaussian-09 support

#9 ohlincha closed 7 years ago
2
nwchem.desc needs to be fixed/proof-read in base and stable branches

#8 ohlincha opened 7 years ago
0
gaussian-03.desc needs to be checked

#7 ohlincha opened 7 years ago
0
nwchem.desc needs to be checked

#6 ohlincha opened 7 years ago
0
ECCE crashes due to too many open files

#5 ohlincha opened 7 years ago
1
ECCE depends on bundled packages

#4 ohlincha opened 7 years ago
0
ECCE cannot be built on OSX

#3 ohlincha opened 7 years ago
0
ECCE suffers random, rare segfaults

#2 ohlincha opened 7 years ago
0
Add SCRF to MP2 dialogue in Gaussian

#1 ohlincha closed 7 years ago
1