You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
@@ -118,13 +118,13 @@ To evaluate pairwise resolved dispersion energies use
118
118
dftd4 --pair-resolved mol.xyz
119
119
```
120
120
121
-
For an overview over all command line arguments use the ``--help`` argument or checkout the [``dftd4(1)``](man/dftd4.1.adoc) manpage.
121
+
For an overview over all command line arguments use the `--help` argument or checkout the [`dftd4(1)`](https://github.com/dftd4/dftd4/blob/main/man/dftd4.1.adoc) manpage.
122
122
123
123
124
124
## Parameters
125
125
126
126
DFT-D4 is parametrized for plenty of density functionals.
127
-
The available parameters are listed in the [parameters.toml file](./assets/parameters.toml).
127
+
The available parameters are listed in the [parameters.toml file](https://github.com/dftd4/dftd4/blob/main/assets/parameters.toml).
128
128
129
129
You can add new functionals using to the TOML file by adding a new subtable
130
130
@@ -143,24 +143,24 @@ The DFT-D4 project provides first class API support Fortran, C and Python.
143
143
Other programming languages should try to interface with to DFT-D4 via one of those three APIs.
144
144
To provide first class API support for a new language the interface specification should be available as meson build files.
145
145
146
-
The ``dftd4`` binary provides with the ``--json`` option access to all quantities available from the APIs as well.
146
+
The `dftd4` binary provides with the `--json` option access to all quantities available from the APIs as well.
147
147
148
148
149
149
### Fortran API
150
150
151
-
The recommended way to access the Fortran module API is by using ``dftd4`` as a meson subproject.
151
+
The recommended way to access the Fortran module API is by using `dftd4` as a meson subproject.
152
152
Alternatively, the project is accessible by the Fortran package manager ([fpm](https://github.com/fortran-lang/fpm)).
153
153
154
-
The complete API is available from ``dftd4`` module, the individual modules are available to the user as well but are not part of the public API and therefore not guaranteed to remain stable.
154
+
The complete API is available from `dftd4` module, the individual modules are available to the user as well but are not part of the public API and therefore not guaranteed to remain stable.
155
155
ABI compatibility is only guaranteed for the same minor version.
156
156
157
-
The communication with the Fortran API uses the ``error_type`` and ``structure_type`` of the modular computation tool chain library (mctc-lib) to handle errors and represent geometries, respectively.
157
+
The communication with the Fortran API uses the `error_type` and `structure_type` of the modular computation tool chain library (mctc-lib) to handle errors and represent geometries, respectively.
158
158
159
159
160
160
### C API
161
161
162
162
The C API provides access to the basic Fortran objects and their most important methods to interact with them.
163
-
All Fortran objects are available as opaque ``void*`` in C and can only be manipulated with the correct API calls.
163
+
All Fortran objects are available as opaque `void*` in C and can only be manipulated with the correct API calls.
164
164
To evaluate a dispersion correction in C four objects are available:
165
165
166
166
1. the error handler:
@@ -192,7 +192,7 @@ The user is responsible for creating and deleting the objects to avoid memory le
192
192
193
193
The Python API is disabled by default and can be built in-tree or out-of-tree.
194
194
The in-tree build is mainly meant for end users and packages.
195
-
To build the Python API with the normal project set the ``python`` option in the configuration step with
195
+
To build the Python API with the normal project set the `python` option in the configuration step with
@@ -203,7 +203,7 @@ Python 2 is not supported with this project, the Python version key is meant to
203
203
204
204
Proceed with the build as described before and install the projects to make the Python API available in the selected prefix.
205
205
206
-
For the out-of-tree build see the instructions in the [``python``](./python) directory.
206
+
For the out-of-tree build see the instructions in the [`python`](https://github.com/dftd4/dftd4/blob/main/python) directory.
0 commit comments