README

#Filename:  Batch
#Author  :  Igor Ying Zhang, Xin Xu 
#Purpose :  Sophisticated batch of electronic-structure calculations
#
#Usage   :  Batch.py Config
#

This is a batch scheme to run a set of gaussian, qchem, or FHI-aims jobs.

All you need to do is to create a config file and batch it.

There are about several input groups should be specified to handle the batch.

Groups         Keywords                   Arguments
 Env_1)        "__project__ ::"           "ProjDir"  "ProjCtrl"
 Env_2)        "__title__ ::"
 Env_3)        "__macro_path__ ::"

 Bat_1)        "__batch__ ::"             "NMole"

 Train_1)      "__energy__ ::"            "NEngy" "SEngy"
 Train_2)      "__polar__  ::"            "NResp" "SResp*3"
 Train_3)      "__nmr__    ::"            "NNMR"  "SNMR"
 Train_4)      "__geom__    ::"           "NGeom" "SGeom*3"

 Gau_1)        "__gaussian__ ::"

 Qch_1)        "__qchem__ ::"             "ParaOrSer" "QchCfg"

 Aim_1)        "__aims__   ::"            "Procs" "Threads" "NPN" "AimsCFG"
 Aim_2)        "__aims_basis__ ::"        "BasisDir"
 Aim_3)        "__aims_batch_type__ ::"   "BatchType" "BatchCmd" "BatchScriptName" "BatchQueueName"

NOTE :
       A)   Annotation is allowed, starting with '#'.
       B)   Upper and lower cases are identical.
       C)   Since the program rewinds the config file before searching keywords, the group order is immaterial.
       D)   White spaces (NOT comma and others) are used to separate items.