Codebase list votca-xtp / 8743e03
Update upstream source from tag 'upstream/1.6.1' Update to upstream version '1.6.1' with Debian dir 5b47998724da38947938c66d53b3297f6529cdeb Nicholas Breen 3 years ago
6 changed file(s) with 75 addition(s) and 5 deletion(s). Raw diff Collapse all Expand all
+4
-0
CHANGELOG.md less more
00 For more detailed information about the changes see the history of the
11 [repository](https://github.com/votca/xtp/commits/master).
2
3 ## Version 1.6.1 (released 21.06.20)
4 * fix warnings on Ubuntu 20.04 (#438, #460)
5 * remove obsolete boost define (#440)
26
37 ## Version 1.6 _SuperPelagia_ (released 17.04.20)
48 * fix 32-bit build (#381, #380)
+10
-4
CMakeLists.txt less more
11 project(votca-xtp)
22
33
4 set(PROJECT_VERSION "1.6")
4 set(PROJECT_VERSION "1.6.1")
55 set(PROJECT_CONTACT "bugs@votca.org")
66 string(REGEX REPLACE "^[1-9]+\\.([1-9]+).*$" "\\1" SOVERSION "${PROJECT_VERSION}")
77 if (NOT ${SOVERSION} MATCHES "[1-9]+")
1717 endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
1818 if(CMAKE_BUILD_TYPE STREQUAL Debug)
1919 add_definitions(-DDEBUG)
20 elseif(CMAKE_BUILD_TYPE STREQUAL Release)
21 add_definitions(-DBOOST_UBLAS_NDEBUG)
2220 endif()
2321
2422 enable_language(CXX)
4644 find_package(LIBXC REQUIRED)
4745 find_package(HDF5 1.8 REQUIRED COMPONENTS CXX)
4846
49 if (${HDF5_VERSION} GREATER 1.8)
47 if(HDF5_VERSION VERSION_GREATER 1.8)
5048 message(WARNING "HDF5 will be used such that it is compatible with version 1.8.")
5149 endif()
5250
51 # https://github.com/votca/xtp/issues/436, hdf5-1.10.4 generates a implicitly-declared operator warning
52 if(HDF5_VERSION VERSION_GREATER_EQUAL 1.10.4 AND HDF5_VERSION VERSION_LESS_EQUAL 1.10.6)
53 include(CheckCXXCompilerFlag)
54 check_cxx_compiler_flag("-Wno-deprecated-copy" COMPILER_SUPPORTS_WNO_DEPRECATED_COPY)
55 if(COMPILER_SUPPORTS_WNO_DEPRECATED_COPY)
56 set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-deprecated-copy")
57 endif()
58 endif()
5359
5460 option(BUILD_SHARED_LIBS "Build shared libs" ON)
5561 include(GNUInstallDirs)
+1
-1
tutorials/CMakeLists.txt less more
11
22 project(xtp-tutorials)
33
4 set(PROJECT_VERSION "1.6")
4 set(PROJECT_VERSION "1.6.1")
55
66 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/CMakeModules)
77 include(GNUInstallDirs)
+20
-0
tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_i.mps</input>
4 <output help="mps output file">CH4_i.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">2.3191 0.0 0.0 2.3199 0.0 2.3204</molpol>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>
+20
-0
tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_h.mps</input>
4 <output help="mps output file">CH4_h.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">1.4451 0.0 0.0 2.0267 0.0 2.0267</molpol>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>
+20
-0
tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_n.mps</input>
4 <output help="mps output file">CH4_n.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">2.3191 0.0 0.0 2.3199 0.0 2.3204</molpol>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>