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awvwgkawvwgk
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Update to CODATA 2018 (#17)
- bump to version 0.2.0
1 parent 9c3709e commit 46ea4e3

12 files changed

Lines changed: 103 additions & 100 deletions

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‎CMakeLists.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -19,7 +19,7 @@ get_directory_property(is-subproject PARENT_DIRECTORY)
1919
project(
2020
"multicharge"
2121
LANGUAGES "Fortran"
22-
VERSION "0.1.2"
22+
VERSION "0.2.0"
2323
DESCRIPTION "Molecular structure store for testing"
2424
)
2525

‎config/cmake/Findmctc-lib.cmake‎

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -16,6 +16,7 @@
1616
set(_lib "mctc-lib")
1717
set(_pkg "MCTCLIB")
1818
set(_url "https://github.com/grimme-lab/mctc-lib")
19+
set(_rev "v0.3.0")
1920

2021
if(NOT DEFINED "${_pkg}_FIND_METHOD")
2122
if(DEFINED "${PROJECT_NAME}-dependency-method")
@@ -28,7 +29,7 @@ endif()
2829

2930
include("${CMAKE_CURRENT_LIST_DIR}/multicharge-utils.cmake")
3031

31-
multicharge_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
32+
multicharge_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}" "${_rev}")
3233

3334
if(DEFINED "_${_pkg}_FIND_METHOD")
3435
unset("${_pkg}_FIND_METHOD")
@@ -37,3 +38,4 @@ endif()
3738
unset(_lib)
3839
unset(_pkg)
3940
unset(_url)
41+
unset(_rev)

‎config/cmake/Findmstore.cmake‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -28,7 +28,7 @@ endif()
2828

2929
include("${CMAKE_CURRENT_LIST_DIR}/multicharge-utils.cmake")
3030

31-
multicharge_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}")
31+
multicharge_find_package("${_lib}" "${${_pkg}_FIND_METHOD}" "${_url}" "HEAD")
3232

3333
if(DEFINED "_${_pkg}_FIND_METHOD")
3434
unset("${_pkg}_FIND_METHOD")

‎config/cmake/multicharge-utils.cmake‎

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -19,6 +19,7 @@ macro(
1919
package
2020
methods
2121
url
22+
rev
2223
)
2324
string(TOLOWER "${package}" _pkg_lc)
2425
string(TOUPPER "${package}" _pkg_uc)
@@ -87,7 +88,7 @@ macro(
8788
FetchContent_Declare(
8889
"${_pkg_lc}"
8990
GIT_REPOSITORY "${url}"
90-
GIT_TAG "HEAD"
91+
GIT_TAG "${rev}"
9192
)
9293
FetchContent_MakeAvailable("${_pkg_lc}")
9394

‎config/meson.build‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -111,7 +111,7 @@ mctc_dep = dependency('mctc-lib', required: false)
111111
if not mctc_dep.found()
112112
mctc_prj = subproject(
113113
'mctc-lib',
114-
version: '>=0.2',
114+
version: '>=0.3.0',
115115
default_options: [
116116
'default_library=static',
117117
],

‎fpm.toml‎

Lines changed: 4 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,5 @@
11
name = "multicharge"
2-
version = "0.1.2"
2+
version = "0.2.0"
33
license = "Apache-2.0"
44
author = ["Sebastian Ehlert"]
55
maintainer = ["@awvwgk"]
@@ -9,9 +9,8 @@ copyright = "Copyright 2021 Sebastian Ehlert"
99
link = ["lapack", "blas"]
1010

1111
[dependencies]
12-
[dependencies.mctc-lib]
13-
git = "https://github.com/grimme-lab/mctc-lib.git"
12+
mctc-lib.git = "https://github.com/grimme-lab/mctc-lib.git"
13+
mctc-lib.tag = "v0.3.0"
1414

1515
[dev-dependencies]
16-
[dev-dependencies.mstore]
17-
git = "https://github.com/grimme-lab/mstore.git"
16+
mstore.git = "https://github.com/grimme-lab/mstore.git"

‎meson.build‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -16,7 +16,7 @@
1616
project(
1717
'multicharge',
1818
'fortran',
19-
version: '0.1.2',
19+
version: '0.2.0',
2020
license: 'Apache-2.0',
2121
meson_version: '>=0.53',
2222
default_options: [

‎src/multicharge/version.f90‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -23,10 +23,10 @@ module multicharge_version
2323

2424

2525
!> String representation of the multicharge version
26-
character(len=*), parameter :: multicharge_version_string = "0.1.2"
26+
character(len=*), parameter :: multicharge_version_string = "0.2.0"
2727

2828
!> Numeric representation of the multicharge version
29-
integer, parameter :: multicharge_version_compact(3) = [0, 1, 2]
29+
integer, parameter :: multicharge_version_compact(3) = [0, 2, 0]
3030

3131

3232
contains

‎subprojects/mctc-lib.wrap‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
11
[wrap-git]
22
directory = mctc-lib
33
url = https://github.com/grimme-lab/mctc-lib
4-
revision = v0.2.3
4+
revision = v0.3.0

‎test/test_model.f90‎

Lines changed: 28 additions & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -373,13 +373,13 @@ subroutine test_q_mb01(error)
373373
type(error_type), allocatable, intent(out) :: error
374374

375375
type(structure_type) :: mol
376-
real(wp), parameter :: ref(16) = &
377-
&[ 7.73347900345264E-1_wp, 1.07626888948184E-1_wp,-3.66999593831011E-1_wp, &
378-
& 4.92833325937898E-2_wp,-1.83332156197733E-1_wp, 2.33302086605469E-1_wp, &
379-
& 6.61837152062313E-2_wp,-5.43944165050002E-1_wp,-2.70264356583716E-1_wp, &
380-
& 2.66618968841682E-1_wp, 2.62725033202480E-1_wp,-7.15315510172569E-2_wp, &
381-
& -3.73300777019193E-1_wp, 3.84585237785616E-2_wp,-5.05851088366941E-1_wp, &
382-
& 5.17677238544190E-1_wp]
376+
real(wp), parameter :: ref(16) = [&
377+
& 7.73347759615437E-1_wp, 1.07626897257271E-1_wp,-3.66999554268267E-1_wp, &
378+
& 4.92833775451616E-2_wp,-1.83332153007808E-1_wp, 2.33302084420314E-1_wp, &
379+
& 6.61837602813735E-2_wp,-5.43944147972069E-1_wp,-2.70264297953247E-1_wp, &
380+
& 2.66618970100409E-1_wp, 2.62725030332215E-1_wp,-7.15315061940473E-2_wp, &
381+
&-3.73300836681036E-1_wp, 3.84585142200261E-2_wp,-5.05851076468890E-1_wp, &
382+
& 5.17677178773158E-1_wp]
383383

384384
call get_structure(mol, "MB16-43", "01")
385385
call gen_test(error, mol, qref=ref)
@@ -394,13 +394,13 @@ subroutine test_q_mb02(error)
394394

395395
type(structure_type) :: mol
396396

397-
real(wp), parameter :: ref(16) = &
398-
&[ 7.38394711236237E-2_wp,-1.68354976558608E-1_wp,-3.47642833746823E-1_wp, &
399-
& -7.05489267186003E-1_wp, 7.73548301641266E-1_wp, 2.30207581365386E-1_wp, &
400-
& 1.02748501676354E-1_wp, 9.47818107467041E-2_wp, 2.44260351729181E-2_wp, &
401-
& 2.34984927037408E-1_wp,-3.17839896393030E-1_wp, 6.67112994818879E-1_wp, &
402-
& -4.78119977010489E-1_wp, 6.57536027459279E-2_wp, 1.08259054549882E-1_wp, &
403-
& -3.58215329983396E-1_wp]
397+
real(wp), parameter :: ref(16) = [&
398+
& 7.38394752482521E-2_wp,-1.68354859084778E-1_wp,-3.47642846358022E-1_wp, &
399+
&-7.05489251302223E-1_wp, 7.73548241620680E-1_wp, 2.30207580650128E-1_wp, &
400+
& 1.02748505731185E-1_wp, 9.47818154871089E-2_wp, 2.44259536057649E-2_wp, &
401+
& 2.34984928231320E-1_wp,-3.17839956573785E-1_wp, 6.67112952465234E-1_wp, &
402+
&-4.78119957747208E-1_wp, 6.57536208287042E-2_wp, 1.08259091466373E-1_wp, &
403+
&-3.58215294268738E-1_wp]
404404

405405
call get_structure(mol, "MB16-43", "02")
406406
call gen_test(error, mol, qref=ref)
@@ -414,13 +414,13 @@ subroutine test_e_mb03(error)
414414
type(error_type), allocatable, intent(out) :: error
415415

416416
type(structure_type) :: mol
417-
real(wp), parameter :: ref(16) = &
418-
&[-1.13826381452353E-1_wp,-5.62509093753757E-1_wp, 2.40314612017535E-2_wp, &
419-
& 2.34612404176049E-1_wp, 3.24513140675984E-1_wp, 4.02366546606962E-2_wp, &
420-
& -2.17529354309074E-1_wp, 2.75364780143586E-2_wp, 4.02137437159417E-2_wp, &
421-
& 5.04840431402129E-2_wp,-3.53634596002012E-1_wp,-1.87985781866652E-1_wp, &
422-
& -2.52739878326955E-1_wp, 1.24520644464529E-1_wp, 2.69468100612926E-1_wp, &
423-
& 2.15919302769455E-2_wp]
417+
real(wp), parameter :: ref(16) = [&
418+
&-1.13826350631987E-1_wp,-5.62509056571450E-1_wp, 2.40314584307323E-2_wp, &
419+
& 2.34612384482528E-1_wp, 3.24513111881020E-1_wp, 4.02366323905675E-2_wp, &
420+
&-2.17529318207133E-1_wp, 2.75364844977006E-2_wp, 4.02137369467059E-2_wp, &
421+
& 5.04840322940993E-2_wp,-3.53634572772168E-1_wp,-1.87985748794416E-1_wp, &
422+
&-2.52739835528964E-1_wp, 1.24520645208966E-1_wp, 2.69468093358888E-1_wp, &
423+
& 2.15919407508634E-2_wp]
424424

425425
call get_structure(mol, "MB16-43", "03")
426426
call gen_test(error, mol, eref=ref)
@@ -434,13 +434,13 @@ subroutine test_e_mb04(error)
434434
type(error_type), allocatable, intent(out) :: error
435435

436436
type(structure_type) :: mol
437-
real(wp), parameter :: ref(16) = &
438-
&[ 5.48650310058159E-2_wp,-2.25780895465614E-1_wp, 4.35281555165058E-2_wp, &
439-
& -1.57205784670962E-1_wp, 4.09838051265821E-3_wp, 6.31282510503942E-2_wp, &
440-
& 7.48306240708851E-2_wp, 5.87730318612068E-2_wp, 6.10308471954074E-2_wp, &
441-
& 8.63933900356271E-2_wp,-9.99483735030189E-2_wp, 2.02497866273279E-1_wp, &
442-
& 3.47529219386489E-2_wp,-2.37058815227503E-1_wp, 6.74225110397230E-2_wp, &
443-
& -1.36552336490113E-1_wp]
437+
real(wp), parameter :: ref(16) = [&
438+
& 5.48650497749607E-2_wp,-2.25780913208624E-1_wp, 4.35281631902307E-2_wp, &
439+
&-1.57205780814366E-1_wp, 4.09837366864403E-3_wp, 6.31282692438352E-2_wp, &
440+
& 7.48306233723622E-2_wp, 5.87730150647742E-2_wp, 6.10308494414398E-2_wp, &
441+
& 8.63933930367129E-2_wp,-9.99483536957020E-2_wp, 2.02497843626054E-1_wp, &
442+
& 3.47529062386466E-2_wp,-2.37058804560779E-1_wp, 6.74225102943070E-2_wp, &
443+
&-1.36552339896561E-1_wp]
444444

445445
call get_structure(mol, "MB16-43", "04")
446446
call gen_test(error, mol, eref=ref)

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