polyluxus runxtb.bash issues

polyluxus / runxtb.bash

wrapper for the extended tight-binding semi-empirical program package xtb

GNU General Public License v3.0

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issues

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Fixes #44 and #45

#46 O2-AC opened 2 months ago
0
crest not reading in the correct number of threads

#45 O2-AC opened 2 months ago
0
Typo when purging modules

#44 O2-AC opened 2 months ago
0
found rogue question

#43 polyluxus opened 3 months ago
0
Deprecate BSUB

#42 polyluxus opened 3 months ago
0
outdated link

#41 polyluxus opened 3 months ago
0
allow different install locations of xtb and crest

#40 O2-AC opened 3 months ago
3
Provided fixes for issues #37 and #38

#39 O2-AC closed 3 months ago
1
Previous hotfixed module unload can be removed

#38 O2-AC opened 3 months ago
0
configure script typo

#37 O2-AC opened 3 months ago
0
Dev lmod support

#36 polyluxus opened 5 months ago
0
Release 0.5.0

#35 polyluxus closed 6 months ago
0
Modules are clunky and meh.

#34 polyluxus opened 6 months ago
1
Rwth module update

#33 O2-AC closed 5 months ago
0
update documentation/guides

#32 polyluxus closed 6 months ago
1
make openbabel optional

#31 polyluxus closed 6 months ago
2
crest.prepare could use an empty directory

#30 polyluxus closed 6 months ago
1
uncaught error: line 979: sbatch: command not found

#29 polyluxus closed 6 months ago
0
Submitting to a partition using Slurm

#28 msh-yi closed 2 years ago
0
Release version v0.4.0

#27 polyluxus closed 4 years ago
0
Expand `~` in xtb root for locating the bin directory

#26 msh-yi closed 4 years ago
4
Update setting of the environment variables

#25 polyluxus closed 4 years ago
0
Fixing memory calculation

#24 polyluxus closed 4 years ago
0
GPL-3.0 license, guides, and minor improvements

#23 polyluxus closed 4 years ago
0
Upgrade to 0.3.0

#22 polyluxus closed 5 years ago
0
Patch 0.2.1

#21 polyluxus closed 5 years ago
0
Module check goes wrong

#20 polyluxus closed 5 years ago
0
mistakenly writes to stdout

#19 polyluxus closed 5 years ago
1
Devel xtb6 compatibility

#18 polyluxus closed 5 years ago
0
Bugfix modules

#17 polyluxus closed 6 years ago
0
Using modules the program does not execute

#16 polyluxus closed 6 years ago
0
HOWTO is not displayed if only modules are used

#15 polyluxus closed 6 years ago
0
added configuration script

#14 polyluxus closed 6 years ago
0
Use pre-configured modules instead of absolute paths

#13 polyluxus closed 6 years ago
0
add automatic generation of output filename to interactive mode

#12 polyluxus closed 6 years ago
0
Add post-processing (e.g. renaming of molden.input)

#11 polyluxus closed 5 years ago
1
added support for bsub, added ulimit

#10 polyluxus closed 6 years ago
0
unlimit stacksize

#9 polyluxus closed 6 years ago
0
adapt submit script for bsub

#8 polyluxus closed 6 years ago
1
function to display manual

#7 polyluxus closed 6 years ago
0
Local rc debug

#6 polyluxus closed 6 years ago
0
look for local rc files

#5 polyluxus closed 6 years ago
0
closed file descriptor too early

#4 polyluxus closed 6 years ago
0
Revert "option to directly submit to queue"

#3 polyluxus closed 6 years ago
0
option to directly submit to queue

#2 polyluxus closed 6 years ago
0
Submitscript

#1 polyluxus closed 6 years ago
0