Merge pull request #131 from sunqm/2.6

Update for 2.6 release

Author: tberkel

source/install.rst

@@ -3,8 +3,8 @@
 Install PySCF
 *************
 
-1) Install with `pip` (easiest method)
-======================================
+1) Install with `pip`
+=====================
 This is the recommended way to install PySCF for non-developers::
 
   $ pip install --prefer-binary pyscf
@@ -16,8 +16,15 @@ PySCF via pip, you can upgrade it to the new version with::
 
   $ pip install --upgrade pyscf
 
-.. note::
-   Since PySCF version 2.1, the Linux wheels require manylinux2010 (for x86_64) or manylinux2014 (for aarch64). So the pip version should >= 19.3 for installing on Linux.
+Some theoretical models developed in recent years are only available in the
+pyscf-forge package. To access these modules, you can install the pyscf-forge package::
+
+  $ pip install pyscf-forge
+
+Certain modules are maintained as extensions of PySCF (see also `Install extensions`_).
+To install all PySCF functionalities, you can execute the command::
+
+  $ pip install pyscf[all]
 
 
 2) Build from source with `pip`
@@ -38,7 +45,7 @@ list of prerequisites. If you would like to tune the CMake compilation
 parameters, you can set them with the environment variable `CMAKE_CONFIGURE_ARGS`, 
 for example:: 
 
-  $ export CMAKE_CONFIGURE_ARGS="-DBUILD_MARCH_NATIVE=ON"
+  $ export CMAKE_CONFIGURE_ARGS="-DBUILD_MARCH_NATIVE=ON -DBLA_VENDOR=Intel10_64lp_seq"
 
 See :ref:`cmake_options` for more details about CMake configuration.
 
@@ -56,7 +63,7 @@ Prerequisites for manual install are
   * CMake >= 3.10
   * Python >= 3.7
   * Numpy >= 1.13
-  * Scipy >= 0.19
+  * Scipy >= 1.3
   * h5py >= 2.7
 
 You can download the latest version of PySCF (or the development

source/interface/geomopt.rst

@@ -17,7 +17,7 @@ The following example shows how to optimize the structure of the N\ :sub:`2`\  m
     mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='ccpvdz')
     mf = scf.RHF(mol)
     mol_eq = optimize(mf)
-    print(mol_eq.atom_coords())
+    print(mol_eq.tostring())
 
 Examples
 ========

source/user/geomopt.rst

@@ -26,23 +26,23 @@ and :mod:`pyscf.geomopt.berny_solver`::
     # geometric
     from pyscf.geomopt.geometric_solver import optimize
     mol_eq = optimize(mf, maxsteps=100)
-    print(mol_eq.atom_coords())
+    print(mol_eq.tostring())
 
     # pyberny
     from pyscf.geomopt.berny_solver import optimize
     mol_eq = optimize(mf, maxsteps=100)
-    print(mol_eq.atom_coords())
+    print(mol_eq.tostring())
 
 
 The second way is to create an :func:`optimizer` from the :class:`Gradients` class::
 
     # geometric
     mol_eq = mf.Gradients().optimizer(solver='geomeTRIC').kernel()
-    print(mol_eq.atom_coords())
+    print(mol_eq.tostring())
 
     # pyberny
     mol_eq = mf.Gradients().optimizer(solver='berny').kernel()
-    print(mol_eq.atom_coords())
+    print(mol_eq.tostring())
 
 For the ``geomeTRIC`` backend, the convergence criteria are 
 controlled by the following parameters::

source/user/gto.rst

@@ -166,6 +166,8 @@ This function returns a (N,3) array for the coordinates of each atom::
    [0. 1. 0.]
    [0. 0. 1.]]
 
+Please note the unit is Bohr by default. You can assign the keyword argument
+`unit='Ang'` to change the unit to Angstrom.
 Ghost atoms can also be specified when inputting the geometry.
 See :source:`examples/gto/03-ghost_atom.py` for examples.
 

source/version.rst

@@ -7,6 +7,8 @@ Version history
 ===============  ============
 Version          Release date
 ===============  ============
+2.6.0_           2024-06-01
+2.5.0_           2024-02-03
 2.4.0_           2023-10-16
 2.3.0_           2023-07-04
 2.2.0_           2023-03-09
@@ -71,6 +73,8 @@ Version          Release date
 1.0 alpha 1      2015-04-07
 ===============  ============
 
+.. _2.6.0: https://github.com/pyscf/pyscf/releases/tag/v2.6.0
+.. _2.5.0: https://github.com/pyscf/pyscf/releases/tag/v2.5.0
 .. _2.4.0: https://github.com/pyscf/pyscf/releases/tag/v2.4.0
 .. _2.3.0: https://github.com/pyscf/pyscf/releases/tag/v2.3.0
 .. _2.2.0: https://github.com/pyscf/pyscf/releases/tag/v2.2.0