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Alexander.Zech
CCJob
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Created with Raphaël 2.2.0
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9
bugfix: remove typos
master
master
simplify smart submit/run
add template for geometry optimization
rework Job class, introduce queue object
Add simple ALMO templates
Merge branch 'master' of gitlab.unige.ch:Alexander.Zech/CCJob
Extend custom options to use flags
Merge branch 'porcodio' into 'master'
Add more general freeze and thaw function
fixed indentation error
added alternative way to parse number of basis functions
fixed another keyerror of Parser
fixed keyerror of Parser
fixed filename error
fixed old syntax and made function independent of CCParser
append finishing notification to sapt0 output (again)
append finishing notification to sapt0 output
fixed issue with wrong parameters for B import
* removed rhoB_basis option from all emb. templates
little correction to initial print
removed bug: jobname not updated through cycles
removed typo in sapt template
reduced print of 'find_elconfig'
added new SAPT0 template
removed typo
removed bug where read_eleconfig would result in an error
Little changes
added new Template
* added FDET scripts
* equipped CCJob functions with silent options
added X_C templates for ADC
added FDE-HF template with separate XC
added gitignore
* improved Input constructor
* added new templates for prepol calcs
added another ADC template
initial commit
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