diff --git a/data/.gitignore b/data/.gitignore new file mode 100644 index 00000000..665b5714 --- /dev/null +++ b/data/.gitignore @@ -0,0 +1,3 @@ +cache/* +*.ezfio + diff --git a/data/Makefile b/data/Makefile new file mode 100644 index 00000000..1d796c07 --- /dev/null +++ b/data/Makefile @@ -0,0 +1,27 @@ +WWW_SERVER = http://qmcchem.ups-tlse.fr/files/scemama +IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz +EZFIO_TGZ = EZFIO.latest.tar.gz + +.PHONY: doc src + +default: src + +EZFIO: + $(info ===== Fetching EZFIO from the web =====) + @wget "$(WWW_SERVER)/$(EZFIO_TGZ)" || \ + (echo Unable to download EZFIO : $(WWW_SERVER)/$(EZFIO_TGZ) ; exit 1) + @tar -zxf $(EZFIO_TGZ) && rm $(EZFIO_TGZ) + +irpf90: + $(info ===== Fetching IRPF90 from the web =====) + @wget "$(WWW_SERVER)/$(IRPF90_TGZ)" || \ + (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1) + @tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ) + $(MAKE) -C irpf90 + +doc: + $(MAKE) -C doc + +src: irpf90 EZFIO + export QPACKAGE_ROOT=$$PWD ; \ + $(MAKE) -C src diff --git a/data/README.rst b/data/README.rst new file mode 100644 index 00000000..7509694a --- /dev/null +++ b/data/README.rst @@ -0,0 +1,28 @@ +==== +Data +==== + + +This directory contains all the data files needed for the Quantum Package. +These include: + +* Input data for the test suites +* Atomic basis sets + +*Important*: EZFIO files are large and should not be tracked by git. + +To avoid tracking large binary files with git, only the MD5 digests of the files +present in the directory are tracked. Input EZFIO files should be archived using the +``archive_ezfio.sh`` script. The name of the archive will be the md5 digest. + +The corresponding files are loaded by running:: + + $ make pull + +And the new files are uploaded with:: + + $ make push + +All previously downloaded files are stored in the ``cache`` directory. + + diff --git a/data/cache/.empty b/data/cache/.empty new file mode 100644 index 00000000..e69de29b diff --git a/scripts/create_rst_templates.sh b/scripts/create_rst_templates.sh index fe403816..842bb507 100755 --- a/scripts/create_rst_templates.sh +++ b/scripts/create_rst_templates.sh @@ -13,19 +13,19 @@ fi function asksure() { echo -n $@ "(Y/N) " - while read -r -n 1 -s answer; do - if [[ $answer = [YyNn] ]]; then - [[ $answer = [Yy] ]] && retval=0 - [[ $answer = [Nn] ]] && retval=1 - break - fi + answer=w + while [[ $answer != [YyNn] ]] + do + read answer + [[ $answer = [Yy] ]] && retval=0 || retval=1 done return $retval } +README="True" if [[ -f README.rst ]] then - asksure "Overwrite existing README.rst file?" || exit 1 + asksure "Overwrite existing README.rst file?" || README="False" fi UNDERLINE="=======" @@ -36,7 +36,9 @@ do i+=1 done -cat << EOF > README.rst +if [[ ${README} == "True" ]] +then +cat << EOF > ./README.rst $UNDERLINE $MODULE Module $UNDERLINE @@ -55,4 +57,7 @@ Needed Modules .. include:: ./NEEDED_MODULES EOF +fi + +touch ./ASSUMPTIONS.rst diff --git a/src/AOs/ASSUMPTIONS.rst b/src/AOs/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/AOs/README.rst b/src/AOs/README.rst new file mode 100644 index 00000000..c65bab01 --- /dev/null +++ b/src/AOs/README.rst @@ -0,0 +1,17 @@ +========== +AOs Module +========== + + + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/Bitmask/ASSUMPTIONS.rst b/src/Bitmask/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/Bitmask/README.rst b/src/Bitmask/README.rst new file mode 100644 index 00000000..92fa5c4f --- /dev/null +++ b/src/Bitmask/README.rst @@ -0,0 +1,17 @@ +============== +Bitmask Module +============== + + + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/Electrons/ASSUMPTIONS.rst b/src/Electrons/ASSUMPTIONS.rst new file mode 100644 index 00000000..134b8b36 --- /dev/null +++ b/src/Electrons/ASSUMPTIONS.rst @@ -0,0 +1,4 @@ +* ``elec_num`` >= 0 +* ``elec_alpha_num`` >= 0 +* ``elec_beta_num`` >= 0 +* ``elec_alpha_num`` >= ``elec_beta_num`` diff --git a/src/Electrons/README.rst b/src/Electrons/README.rst index 158fb1bf..56ca7988 100644 --- a/src/Electrons/README.rst +++ b/src/Electrons/README.rst @@ -1,3 +1,19 @@ -This module contains the data relative to electrons: the number of alpha and beta electrons. +================ +Electrons Module +================ + +Describes the electrons. For the moment, only the number of alpha and beta electrons +are provided by this module. +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/Electrons/electrons.irp.f b/src/Electrons/electrons.irp.f index 9fab8d76..702d1242 100644 --- a/src/Electrons/electrons.irp.f +++ b/src/Electrons/electrons.irp.f @@ -5,7 +5,7 @@ implicit none BEGIN_DOC -! Numbers of alpha ("up") , beta ("down) and total electrons +! Numbers of alpha ("up") , beta ("down") and total electrons END_DOC PROVIDE ezfio_filename call ezfio_get_electrons_elec_alpha_num(elec_alpha_num) diff --git a/src/Ezfio_files/ASSUMPTIONS.rst b/src/Ezfio_files/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/Ezfio_files/README.rst b/src/Ezfio_files/README.rst new file mode 100644 index 00000000..c88ee24a --- /dev/null +++ b/src/Ezfio_files/README.rst @@ -0,0 +1,17 @@ +================== +Ezfio_files Module +================== + + + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/MOs/ASSUMPTIONS.rst b/src/MOs/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/MOs/README.rst b/src/MOs/README.rst index 7ef0c3e0..e33810f6 100644 --- a/src/MOs/README.rst +++ b/src/MOs/README.rst @@ -1,12 +1,17 @@ -Modifying MOs -============= - -When modifying MOs, the label of the current MOs should change accordingly by changing the mo_label. For example: - -.. code-block:: fortran - - mo_coef = new_mo_coef - mo_label = "MyNewLabel" - TOUCH mo_coef mo_label +========== +MOs Module +========== + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES index 99f5a6ef..6ce041a8 100644 --- a/src/NEEDED_MODULES +++ b/src/NEEDED_MODULES @@ -1 +1 @@ -AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Mimi +AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils diff --git a/src/Nuclei/ASSUMPTIONS.rst b/src/Nuclei/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/Nuclei/README.rst b/src/Nuclei/README.rst new file mode 100644 index 00000000..7753e6ac --- /dev/null +++ b/src/Nuclei/README.rst @@ -0,0 +1,17 @@ +============= +Nuclei Module +============= + + + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/Output/ASSUMPTIONS.rst b/src/Output/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/Output/README.rst b/src/Output/README.rst new file mode 100644 index 00000000..c246a4c6 --- /dev/null +++ b/src/Output/README.rst @@ -0,0 +1,17 @@ +============= +Output Module +============= + + + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES + diff --git a/src/Utils/ASSUMPTIONS.rst b/src/Utils/ASSUMPTIONS.rst new file mode 100644 index 00000000..e69de29b diff --git a/src/Utils/README.rst b/src/Utils/README.rst new file mode 100644 index 00000000..71e39fda --- /dev/null +++ b/src/Utils/README.rst @@ -0,0 +1,17 @@ +============ +Utils Module +============ + + + +Assumptions +----------- + +.. include:: ./ASSUMPTIONS.rst + + +Needed Modules +-------------- + +.. include:: ./NEEDED_MODULES +