geometric/tests/test_batch_opt.py
def _batchComputeEnergyAndForces(self, optimizers):
        """ This just an mockup. if this was NNP this would work in one batch
            on the GPU.
        """
        for optimizer in optimizers:
            if optimizer.state == gt.OPT_STATE.NEEDS_EVALUATION:
                optimizer.calcEnergyForce()
                logger.debug("[AU]: e=%.5f bl=%.5f,%.5f g=%.4f" % (
                    optimizer.E, optimizer.X[0],optimizer.X[3], optimizer.gradx[0]))
 This just an mockup. if this was NNP this would work in one batch
            on the GPU.
        
This just an mockup. if this was NNP this would work in one batch
on the GPU.
This just an mockup . if this was NNP this would work in one batch on the GPU .
def _batchComputeEnergyAndForces(self, optimizers):
        for optimizer in optimizers:
            if optimizer.state == gt.OPT_STATE.NEEDS_EVALUATION:
                optimizer.calcEnergyForce()
                logger.debug("[AU]: e=%.5f bl=%.5f,%.5f g=%.4f" % (
                    optimizer.E, optimizer.X[0],optimizer.X[3], optimizer.gradx[0]))
def _batchComputeEnergyAndForces ( self , optimizers ) : for optimizer in optimizers : if optimizer . state == gt . OPT_STATE . NEEDS_EVALUATION : optimizer . calcEnergyForce ( ) logger . debug ( "[AU]: e=%.5f bl=%.5f,%.5f g=%.4f" % ( optimizer . E , optimizer . X [ 0 ] , optimizer . X [ 3 ] , optimizer . gradx [ 0 ] ) )
This just an mockup.
This just an mockup .
""" This just an mockup. if this was NNP this would work in one batch
            on the GPU.
        """
self
optimizers