Skip to content

Commit

Permalink
Bump version number to 6.3.2 (#291)
Browse files Browse the repository at this point in the history
  • Loading branch information
@awvwgk
awvwgk authored Jul 2, 2020
1 parent 9073ad0 commit 452493c
Show file tree
Hide file tree
Showing 3 changed files with 43 additions and 43 deletions.
2 changes: 1 addition & 1 deletion CMakeLists.txt
View file
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9)

# Setup the XTB Project
project(xtb
VERSION 6.3.0
VERSION 6.3.2
)
enable_language(Fortran)
enable_testing()
Expand Down
82 changes: 41 additions & 41 deletions include/xtb.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -19,13 +19,13 @@

#define XTB_API_ENTRY
#define XTB_API_CALL
#define XTB_API_SUFFIX__VERSION_6_3_0
#define XTB_API_SUFFIX__VERSION_6_3_1
#define XTB_API_SUFFIX__VERSION_1_0_0

/// Define proprocessor to allow to check for specific API features
#define XTB_API_VERSION 10000
#define XTB_VERSION_6_3_0 1
#define XTB_VERSION_6_3_1 1
#define XTB_VERSION_6_3_2 1

/// Possible print levels for API calls
#define XTB_VERBOSITY_FULL 2
Expand Down Expand Up @@ -60,48 +60,48 @@ typedef struct _xtb_TResults* xtb_TResults;

/// Returns API version as 10000 * major + 100 * minor + 1 * patch
extern XTB_API_ENTRY int XTB_API_CALL
xtb_getAPIVersion() XTB_API_SUFFIX__VERSION_6_3_0;
xtb_getAPIVersion() XTB_API_SUFFIX__VERSION_1_0_0;

/*
* Calculation environment
**/

/// Create new xtb calculation environment object
extern XTB_API_ENTRY xtb_TEnvironment XTB_API_CALL
xtb_newEnvironment(void) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_newEnvironment(void) XTB_API_SUFFIX__VERSION_1_0_0;

/// Delete a xtb calculation environment object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delEnvironment(xtb_TEnvironment* /* env */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_delEnvironment(xtb_TEnvironment* /* env */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Check current status of calculation environment
extern XTB_API_ENTRY int XTB_API_CALL
xtb_checkEnvironment(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_checkEnvironment(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Show and empty error stack
extern XTB_API_ENTRY void XTB_API_CALL
xtb_showEnvironment(xtb_TEnvironment /* env */,
const char* /* message */) XTB_API_SUFFIX__VERSION_6_3_0;
const char* /* message */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Return and empty error stack
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getError(xtb_TEnvironment /* env */,
char* /* buffer */,
const int* /* buffersize */) XTB_API_SUFFIX__VERSION_6_3_0;
const int* /* buffersize */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Bind output from this environment
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setOutput(xtb_TEnvironment /* env */,
const char* /* filename */) XTB_API_SUFFIX__VERSION_6_3_0;
const char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Release output unit from this environment
extern XTB_API_ENTRY void XTB_API_CALL
xtb_releaseOutput(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_releaseOutput(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Set verbosity of calculation output
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setVerbosity(xtb_TEnvironment /* env */,
int /* verbosity */) XTB_API_SUFFIX__VERSION_6_3_0;
int /* verbosity */) XTB_API_SUFFIX__VERSION_1_0_0;

/*
* Molecular structure data class
Expand All @@ -116,58 +116,58 @@ xtb_newMolecule(xtb_TEnvironment /* env */,
const double* /* charge in e */,
const int* /* uhf */,
const double* /* lattice [3][3] */,
const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_6_3_0;
const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Delete molecular structure data
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delMolecule(xtb_TMolecule* /* mol */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_delMolecule(xtb_TMolecule* /* mol */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Update coordinates and lattice parameters (quantities in Bohr)
extern XTB_API_ENTRY void XTB_API_CALL
xtb_updateMolecule(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
const double* /* positions [natoms][3] */,
const double* /* lattice [3][3] */) XTB_API_SUFFIX__VERSION_6_3_0;
const double* /* lattice [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0;

/*
* Singlepoint calculator
**/

/// Create new calculator object
extern XTB_API_ENTRY xtb_TCalculator XTB_API_CALL
xtb_newCalculator(void) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_newCalculator(void) XTB_API_SUFFIX__VERSION_1_0_0;

/// Delete calculator object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Load GFN0-xTB calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFN0xTB(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_6_3_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Load GFN1-xTB calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFN1xTB(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_6_3_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Load GFN2-xTB calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFN2xTB(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_6_3_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Load GFN-FF calculator
extern XTB_API_ENTRY void XTB_API_CALL
xtb_loadGFNFF(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
char* /* filename */) XTB_API_SUFFIX__VERSION_6_3_0;
char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Add a solvation model to calculator (requires loaded parametrisation)
extern XTB_API_ENTRY void XTB_API_CALL
Expand All @@ -176,12 +176,12 @@ xtb_setSolvent(xtb_TEnvironment /* env */,
char* /* solvent */,
int* /* state */,
double* /* temp */,
int* /* grid */) XTB_API_SUFFIX__VERSION_6_3_0;
int* /* grid */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Unset the solvation model
extern XTB_API_ENTRY void XTB_API_CALL
xtb_releaseSolvent(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Add a external charge potential to calculator (only supported in GFN1/2-xTB)
extern XTB_API_ENTRY void XTB_API_CALL
Expand All @@ -190,113 +190,113 @@ xtb_setExternalCharges(xtb_TEnvironment /* env */,
int* /* n */,
int* /* numbers [n] */,
double* /* charges [n] */,
double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Unset the external charge potential
extern XTB_API_ENTRY void XTB_API_CALL
xtb_releaseExternalCharges(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Set numerical accuracy of calculator in the range of 1000 to 0.0001
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setAccuracy(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
double /* accuracy */) XTB_API_SUFFIX__VERSION_6_3_0;
double /* accuracy */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Set maximum number of iterations for self-consistent TB calculators
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setMaxIter(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
int /* iterations */) XTB_API_SUFFIX__VERSION_6_3_0;
int /* iterations */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Set electronic temperature for level filling in tight binding calculators in K
extern XTB_API_ENTRY void XTB_API_CALL
xtb_setElectronicTemp(xtb_TEnvironment /* env */,
xtb_TCalculator /* calc */,
double /* temperature */) XTB_API_SUFFIX__VERSION_6_3_0;
double /* temperature */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Perform singlepoint calculation
extern XTB_API_ENTRY void XTB_API_CALL
xtb_singlepoint(xtb_TEnvironment /* env */,
xtb_TMolecule /* mol */,
xtb_TCalculator /* calc */,
xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0;

/*
* Calculation results
**/

/// Create new singlepoint results object
extern XTB_API_ENTRY xtb_TResults XTB_API_CALL
xtb_newResults(void) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_newResults(void) XTB_API_SUFFIX__VERSION_1_0_0;

/// Delete singlepoint results object
extern XTB_API_ENTRY void XTB_API_CALL
xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Create copy from a singlepoint results object
extern XTB_API_ENTRY xtb_TResults XTB_API_CALL
xtb_copyResults(xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_6_3_0;
xtb_copyResults(xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for energy in Hartree
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getEnergy(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* energy */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* energy */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for gradient in Hartree / Bohr
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getGradient(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for virial in Hartree
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getVirial(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* virial [3][3] */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* virial [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for dipole in e Bohr
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getDipole(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* dipole [3] */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* dipole [3] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for partial charges in e
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getCharges(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* charges [natoms] */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* charges [natoms] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for bond orders
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getBondOrders(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* wbo [natoms][natoms] */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* wbo [natoms][natoms] */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for the number of basis functions
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getNao(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
int* /* nao */) XTB_API_SUFFIX__VERSION_6_3_0;
int* /* nao */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for orbital energies in Hartree [nao]
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getOrbitalEigenvalues(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* emo */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* emo */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for occupation numbers [nao]
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getOrbitalOccupations(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* focc */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* focc */) XTB_API_SUFFIX__VERSION_1_0_0;

/// Query singlepoint results object for orbital coefficients [nao][nao]
extern XTB_API_ENTRY void XTB_API_CALL
xtb_getOrbitalCoefficients(xtb_TEnvironment /* env */,
xtb_TResults /* res */,
double* /* c */) XTB_API_SUFFIX__VERSION_6_3_0;
double* /* c */) XTB_API_SUFFIX__VERSION_1_0_0;

#ifdef __cplusplus
}
Expand Down
2 changes: 1 addition & 1 deletion meson.build
View file
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@
project(
'xtb',
'fortran', 'c',
version: '6.3.1',
version: '6.3.2',
license: 'LGPL3',
meson_version: '>=0.51',
default_options: [
Expand Down

0 comments on commit 452493c

Please sign in to comment.