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popelier-group
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ichor
Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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Improve documentation for Git Bash users
#65
HaleemaLimbada
closed
1 week ago
1
List input/output file formats, compatible tools and possible workflows early in documentation
#64
ej159
opened
1 week ago
1
Added copy command and split headings
#63
Th0ught09
opened
1 week ago
1
requirements.txt file with dependencies
#62
MeltedHyperion7
closed
1 week ago
1
Improve Documentation for GitBash users
#61
HaleemaLimbada
closed
1 week ago
1
add pandoc req and typo fix in CONTRIBUTING.md
#60
QuantuMechanix8
closed
1 week ago
0
Graph in GP example has no axis labels
#59
SJaffa
closed
1 week ago
1
Fix CONTRIBUTING.md
#58
ej159
closed
1 week ago
2
Typo in contribution guide
#57
SJaffa
closed
1 week ago
3
update readme
#56
m-julian
closed
1 month ago
0
Docs and workflow updates
#55
m-julian
closed
1 month ago
0
Update of file names and config files
#54
m-julian
closed
2 months ago
0
New unit tests
#53
m-julian
closed
2 months ago
0
mdcrd_to_xyz only works for one-letter elements
#52
Jaiming-C
closed
5 months ago
1
DL POLY file default paths
#51
m-julian
closed
5 months ago
1
Generalize point directory
#50
m-julian
closed
5 months ago
0
improve write method
#49
m-julian
closed
5 months ago
0
Use a config file for ichor
#48
m-julian
closed
5 months ago
0
Output job parameters file for FEREBUS automatically
#47
adamrhyshill
closed
5 months ago
1
Change ALF indices to start from 1
#46
adamrhyshill
closed
5 months ago
1
Bump pillow from 10.0.1 to 10.2.0 in /docs
#45
dependabot[bot]
closed
5 months ago
0
Bump jinja2 from 3.1.2 to 3.1.3 in /docs
#44
dependabot[bot]
closed
5 months ago
0
Bump fonttools from 4.41.1 to 4.43.0 in /docs
#43
dependabot[bot]
closed
5 months ago
0
ICHOR_cli Missing AIMAll/Gaussian
#42
Mnosratjoo
closed
5 months ago
2
Bump urllib3 from 2.0.4 to 2.0.7 in /docs
#41
dependabot[bot]
closed
7 months ago
0
Bump pillow from 10.0.0 to 10.0.1 in /docs
#40
dependabot[bot]
closed
7 months ago
0
Bump tornado from 6.3.2 to 6.3.3 in /docs
#39
dependabot[bot]
closed
9 months ago
0
Bump certifi from 2023.5.7 to 2023.7.22 in /docs
#38
dependabot[bot]
closed
9 months ago
0
XYZ class
#37
FabioFalcioni
closed
10 months ago
1
Trajectory analysis
#36
FabioFalcioni
closed
10 months ago
1
Fix kernels when only one kernel is being used
#35
m-julian
closed
5 months ago
1
merge changes into dev hpc no globals
#34
m-julian
closed
1 year ago
1
V3.1 wip
#33
MattBurn
closed
1 year ago
0
Switch between auto run modes
#32
MattBurn
closed
1 year ago
0
attempt at documentation for ichor v3
#31
m-julian
closed
2 years ago
0
Updated DLPOLY FIELD file, added System Class
#30
MattBurn
closed
3 years ago
0
Globals v2
#29
MattBurn
closed
3 years ago
0
Ferebus version
#28
MattBurn
closed
3 years ago
0
Points
#27
MattBurn
closed
3 years ago
0
Add Warning For Recovery Errors and Scrubbing
#26
MattBurn
closed
4 years ago
0
Make Multipole S-Curves
#25
MattBurn
closed
4 years ago
0
Updated All Globals
#24
MattBurn
closed
4 years ago
0
Option to submit Recovery Errors
#23
MattBurn
closed
1 year ago
0
Make option to remake all models
#22
MattBurn
closed
1 year ago
0
[1] -> [a] Not working
#21
MattBurn
closed
4 years ago
1
Cannot add 1 point per iteration
#20
m-julian
closed
4 years ago
1
Yulian
#19
m-julian
closed
4 years ago
0
Error when submitting jobs
#18
m-julian
closed
4 years ago
0
Add CP2K Support
#17
MattBurn
closed
1 year ago
0
Submission script
#16
MattBurn
closed
4 years ago
0
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