corrected README for pipy

README

@@ -1,7 +1,5 @@
 .. inclusion-readme-intro-start
 
-.. image:: https://gitlab.com/maicos-devel/maicos/-/raw/develop/docs/source/images/logo_MAICOS_small.png
-
 NMRforMD ########
 
 NMRforMD is a python script to calculate NMR relaxation times from

nmrformd.egg-info/PKG-INFO

@@ -9,31 +9,39 @@ License: GNU GENERAL PUBLIC LICENSE
 Download-URL: https://github.com/simongravelle/nmrformd/archive/refs/tags/v0.0.0.tar.gz
 Description: .. inclusion-readme-intro-start
 
-        NMRforMD
-        ########
+        .. image:: https://gitlab.com/maicos-devel/maicos/-/raw/develop/docs/source/images/logo_MAICOS_small.png
 
-        NMRforMD is a python script to calculate NMR relaxation times from molecular dynamics trajectory files. Used in combination with MDAnalysis, it allows for the analysis of trajectory files from LAMMPS, GROMACS, or AMBER simulation package.
+        NMRforMD ########
+
+        NMRforMD is a python script to calculate NMR relaxation times from
+        molecular dynamics trajectory files. Used in combination with
+        MDAnalysis, it allows for the analysis of trajectory files from LAMMPS,
+        GROMACS, or AMBER simulation package.
 
         .. inclusion-readme-intro-end
 
-        For details, tutorials, and examples, please have a look at
-        the `documentation`_.
+        For details, tutorials, and examples, please have a look at the
+        ``documentation``\ \_.
 
         .. inclusion-readme-start
 
         Information
         -----------
 
-        NMRforMD is in development and likely to return errors. Please raise an issue here if you find one. 
+        NMRforMD is in development and likely to return errors. Please raise an
+        issue here if you find one.
 
         Installation
         ------------
 
-        Clone this repository on your computer, then use pip from the main directory:
+        Clone this repository on your computer, then use pip from the main
+        directory:
 
         .. code-block:: bash
 
-        	pip install .
+        ::
+
+           pip install .
 
         How to
         ------
@@ -42,49 +50,72 @@ Description: .. inclusion-readme-intro-start
 
         .. code-block:: python3
 
-        	import nmrformd as NMR
-        	import MDAnalysis as mda
+        ::
+
+           import nmrformd as NMR
+           import MDAnalysis as mda
 
         Then create a MDAnalysis universe:
 
         .. code-block:: python3
 
-        	u = importuniverse(topology.tpr,trajectory.xtc)
+        ::
 
-        You can use the topology and trajectory files given in the tests folder. Then, choose the type of atoms for the correlation. Two groups are needed, they can be different, or the same, depending of what you want to achieve: 
+           u = importuniverse(topology.tpr,trajectory.xtc)
+
+        You can use the topology and trajectory files given in the tests folder.
+        Then, choose the type of atoms for the correlation. Two groups are
+        needed, they can be different, or the same, depending of what you want
+        to achieve:
 
         .. code-block:: python3
 
-        	group_i = "type HW"
-        	group_j = group_i
+        ::
+
+           group_i = "type HW"
+           group_j = group_i
 
-        Choose a type of analysis, it can be either "inter_molecular" if you only want the calculation to be concerned by the atoms from the same residue (i.e. for rotational dynamics information), "intra_molecular" for atoms of different residue (i.e. translational dynamics information), or "full" for both intra and inter.
+        Choose a type of analysis, it can be either “inter_molecular” if you
+        only want the calculation to be concerned by the atoms from the same
+        residue (i.e. for rotational dynamics information), “intra_molecular”
+        for atoms of different residue (i.e. translational dynamics
+        information), or “full” for both intra and inter.
 
         .. code-block:: python3
 
-        	analysis = "full"
+        ::
 
-        Choose a number of atom of the group i to consider for the calculation. 
+           analysis = "full"
+
+        Choose a number of atom of the group i to consider for the calculation.
 
         .. code-block:: python3
-
-        	n_i = 100
 
-        Finally, choose either "m0" or "m012" for calculation using only the spherical harmonic m=0 (enough for isotropic liquid) or all three harmonic m=0, 1 and 2 (can be necessary for more complex system). Then, run NMRforMD:
+        ::
+
+           n_i = 100
+
+        Finally, choose either “m0” or “m012” for calculation using only the
+        spherical harmonic m=0 (enough for isotropic liquid) or all three
+        harmonic m=0, 1 and 2 (can be necessary for more complex system). Then,
+        run NMRforMD:
 
         .. code-block:: python3
 
-        	nmr_result = NMR.NMR(u, groupe_i, group_j, analysis, n_i, "m0")
+        ::
+
+           nmr_result = NMR.NMR(u, groupe_i, group_j, analysis, n_i, "m0")
 
-        Results can be accessed from the nmr_result. For exampl 
+        Results can be accessed from the nmr_result.
 
         Known issues
         ------------
 
-        - for very large trajectory file, the code requires a lot of memory
-        - only residue are accepted to differentiate atoms from the same molecule/structure/residue
+        -  for very large trajectory file, the code requires a lot of memory
+        -  currently only residue are accepted to differentiate atoms from the
+           same molecule/structure/residue
 
-        .. _`documentation`: https://nmrformd.readthedocs.io/en/latest/
+        .. \_\ ``documentation``: https://nmrformd.readthedocs.io/en/latest/
 
         .. inclusion-readme-end
 

nmrformd.egg-info/SOURCES.txt

@@ -1,3 +1,4 @@
+README
 README.rst
 setup.cfg
 setup.py