From ef5c0357d761bafb5088e698555f9188d22b9835 Mon Sep 17 00:00:00 2001 From: mveril Date: Sun, 27 Jan 2019 18:22:18 +0100 Subject: [PATCH 1/3] Add support for symbolic link which target qpsh --- bin/qpsh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/qpsh b/bin/qpsh index 162b9829..1c511248 100755 --- a/bin/qpsh +++ b/bin/qpsh @@ -1,6 +1,6 @@ #!/bin/bash -export QP_ROOT=$(dirname $0)/.. +export QP_ROOT=$(dirname "$(readlink -f "$0")")/.. bash --init-file <(cat << EOF [[ -f /etc/bashrc ]] && source /etc/bashrc From 8f4450f8c50a24ec9d143427e53d304bde6d3e5e Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 29 Jan 2019 21:48:59 +0100 Subject: [PATCH 2/3] Reduced ZMQ buffers --- src/zmq/utils.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f index d2901a80..939c7b3a 100644 --- a/src/zmq/utils.irp.f +++ b/src/zmq/utils.irp.f @@ -246,7 +246,7 @@ IRP_ENDIF ! stop 'Unable to set ZMQ_RCVBUF on pull socket' ! endif - rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,10,4) + rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,8,4) if (rc /= 0) then stop 'Unable to set ZMQ_RCVHWM on pull socket' endif @@ -323,7 +323,7 @@ IRP_ENDIF stop 'Unable to set ZMQ_LINGER on push socket' endif - rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,10,4) + rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4) if (rc /= 0) then stop 'Unable to set ZMQ_SNDHWM on push socket' endif From 55baae2e11c90d668baee8d2558ea2f5029a3159 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 30 Jan 2019 17:23:49 +0100 Subject: [PATCH 3/3] Doc --- src/perturbation/EZFIO.cfg | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/src/perturbation/EZFIO.cfg b/src/perturbation/EZFIO.cfg index c4c304e0..ab9cfc1a 100644 --- a/src/perturbation/EZFIO.cfg +++ b/src/perturbation/EZFIO.cfg @@ -6,21 +6,19 @@ default: True [pt2_max] type: PT2_energy -doc: The selection process stops when the largest |PT2| (for all the state) is lower - than `pt2_max` in absolute value +doc: The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value interface: ezfio,provider,ocaml default: 0.0001 [pt2_relative_error] type: Normalized_float -doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error` +doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error` interface: ezfio,provider,ocaml default: 0.002 [correlation_energy_ratio_max] type: Normalized_float -doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). - Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`. +doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`. interface: ezfio,provider,ocaml default: 1.00