From f9fdd1effdb589f37f264010d3cea7e7bd3f26c8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 21 Aug 2023 14:54:41 +0200 Subject: [PATCH 1/7] python -> python3 --- ocaml/tests/test_pub.py | 2 +- ocaml/tests/test_task_server.py | 2 +- scripts/Hn.py | 3 ++- scripts/qp_exc_energy.py | 3 ++- scripts/utility/qp_json.py | 3 ++- src/nuclei/write_pt_charges.py | 2 +- 6 files changed, 9 insertions(+), 6 deletions(-) diff --git a/ocaml/tests/test_pub.py b/ocaml/tests/test_pub.py index e4a883ee..be577685 100755 --- a/ocaml/tests/test_pub.py +++ b/ocaml/tests/test_pub.py @@ -1,4 +1,4 @@ -#!/usr/bin/python +#!/usr/bin/env python3 import zmq import sys, os diff --git a/ocaml/tests/test_task_server.py b/ocaml/tests/test_task_server.py index dac14083..ebbb07ae 100755 --- a/ocaml/tests/test_task_server.py +++ b/ocaml/tests/test_task_server.py @@ -1,4 +1,4 @@ -#!/usr/bin/python +#!/usr/bin/env python3 import zmq import sys, os diff --git a/scripts/Hn.py b/scripts/Hn.py index 0f938510..55a958f7 100644 --- a/scripts/Hn.py +++ b/scripts/Hn.py @@ -1,4 +1,5 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 + import sys from math import * arg = sys.argv diff --git a/scripts/qp_exc_energy.py b/scripts/qp_exc_energy.py index 7e7f1d67..44136311 100755 --- a/scripts/qp_exc_energy.py +++ b/scripts/qp_exc_energy.py @@ -1,4 +1,5 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 + # Computes the error on the excitation energy of a CIPSI run. def student(p,df): diff --git a/scripts/utility/qp_json.py b/scripts/utility/qp_json.py index 09ffe1be..5cba9ff2 100644 --- a/scripts/utility/qp_json.py +++ b/scripts/utility/qp_json.py @@ -1,4 +1,5 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 + import os import json diff --git a/src/nuclei/write_pt_charges.py b/src/nuclei/write_pt_charges.py index f5007090..03ac859b 100644 --- a/src/nuclei/write_pt_charges.py +++ b/src/nuclei/write_pt_charges.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python +#!/usr/bin/env python3 import os import sys From bb80a3c2a2ac047c3bd435cc8ed28bb1dc1accee Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 25 Aug 2023 09:37:05 +0200 Subject: [PATCH 2/7] Minor fix in trexio import --- scripts/qp_import_trexio.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 2c829f5c..142411a6 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -459,8 +459,9 @@ def write_ezfio(trexio_filename, filename): beta = [ i for i in range(num_beta) ] if trexio.has_mo_spin(trexio_file): spin = trexio.read_mo_spin(trexio_file) - beta = [ i for i in range(mo_num) if spin[i] == 1 ] - beta = [ beta[i] for i in range(num_beta) ] + if max(spin) == 1: + beta = [ i for i in range(mo_num) if spin[i] == 1 ] + beta = [ beta[i] for i in range(num_beta) ] alpha = qp_bitmasks.BitMask(alpha) beta = qp_bitmasks.BitMask(beta ) From 7670941650011edb515b8c466725d0c59c479554 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 30 Aug 2023 15:21:21 +0200 Subject: [PATCH 3/7] sleep --- src/scf_utils/roothaan_hall_scf.irp.f | 1 + 1 file changed, 1 insertion(+) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index cf006035..730cb496 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -199,6 +199,7 @@ END_DOC write(6,*) if (converged) then write(6,*) 'SCF converged' + call sleep(1) ! When too fast, the MOs aren't saved. endif From c3164f34614b79fd6a603baf210073fb1a0a74ff Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 15 Sep 2023 11:48:34 +0200 Subject: [PATCH 4/7] erased Abdallahs commit --- external/ezfio | 2 +- external/irpf90 | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/external/ezfio b/external/ezfio index ed1df9f3..d5805497 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c +Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93 diff --git a/external/irpf90 b/external/irpf90 index 33ca5e10..0007f72f 160000 --- a/external/irpf90 +++ b/external/irpf90 @@ -1 +1 @@ -Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271 +Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102 From 6ed31002d2b84d2f4db905f235262f026f139a2a Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 15 Sep 2023 12:01:18 +0200 Subject: [PATCH 5/7] added NEED in cas tc bi --- src/casscf_tc_bi/NEED | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 src/casscf_tc_bi/NEED diff --git a/src/casscf_tc_bi/NEED b/src/casscf_tc_bi/NEED new file mode 100644 index 00000000..b4c958e6 --- /dev/null +++ b/src/casscf_tc_bi/NEED @@ -0,0 +1,3 @@ +determinants +tc_bi_ortho +fci_tc_bi From 2b3bf4fc00fff56bbc2b0a5bd8623ef3efae0bd8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 18 Sep 2023 18:14:04 +0200 Subject: [PATCH 6/7] Installation of QMCkl --- configure | 19 ++++++++++++++++++- 1 file changed, 18 insertions(+), 1 deletion(-) diff --git a/configure b/configure index 48e6fd12..47896abd 100755 --- a/configure +++ b/configure @@ -191,7 +191,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then fi if [[ ${PACKAGES} = all ]] ; then - PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio" + PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio qmckl" fi @@ -229,6 +229,17 @@ EOF ./configure --prefix=\${QP_ROOT} make -j 8 && make -j 8 check && make -j 8 install EOF + elif [[ ${PACKAGE} = qmckl ]] ; then + + VERSION=0.5.2 + execute << EOF + cd "\${QP_ROOT}"/external + wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz + tar -zxf qmckl-${VERSION}.tar.gz + cd qmckl-${VERSION} + ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc + make -j 4 && make -j 4 check && make install +EOF elif [[ ${PACKAGE} = gmp ]] ; then @@ -371,6 +382,12 @@ if [[ ${TREXIO} = $(not_found) ]] ; then fail fi +QMCKL=$(find_lib -lqmckl) +if [[ ${QMCKL} = $(not_found) ]] ; then + error "QMCkl (qmckl) is not installed." + fail +fi + F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread) if [[ ${F77ZMQ} = $(not_found) ]] ; then error "Fortran binding of ZeroMQ (f77zmq) is not installed." From 67906ed6257ecc7b8648f3ab48d30b97dd302198 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 19 Sep 2023 09:59:30 +0200 Subject: [PATCH 7/7] Fixing GitHub Actions --- .github/workflows/compilation.yml | 1 + .github/workflows/configuration.yml | 3 +++ 2 files changed, 4 insertions(+) diff --git a/.github/workflows/compilation.yml b/.github/workflows/compilation.yml index 85daf7db..43e0b901 100644 --- a/.github/workflows/compilation.yml +++ b/.github/workflows/compilation.yml @@ -49,6 +49,7 @@ jobs: ./configure -i resultsFile || : ./configure -i bats || : ./configure -i trexio-nohdf5 || : + ./configure -i qmckl || : ./configure -c ./config/gfortran_debug.cfg - name: Compilation run: | diff --git a/.github/workflows/configuration.yml b/.github/workflows/configuration.yml index 178b394e..15b66f2b 100644 --- a/.github/workflows/configuration.yml +++ b/.github/workflows/configuration.yml @@ -56,6 +56,9 @@ jobs: - name: trexio run: | ./configure -i trexio || echo OK + - name: qmckl + run: | + ./configure -i qmckl || echo OK - name: Final check run: | ./configure -c config/gfortran_debug.cfg