diff --git a/doc/Usage.rst b/doc/Usage.rst index e37cd270..8d7fefa5 100644 --- a/doc/Usage.rst +++ b/doc/Usage.rst @@ -378,24 +378,42 @@ with a list of numbers. For example, .. code-block:: Python >>> my_crystal = pyxtal() - >>> my_crystal.from_random(3, 99, ['Ba','Ti','O'], [1,1,3]) + >>> my_crystal.from_random(3, 99, ['Ba','Ti','O'], [1,1,3], random_state=10) >>> my_crystal - ------Random Crystal------ - Composition: Ba1 Ti1 O3 + + ------Crystal from random------ Dimension: 3 - Group: P4mm (99) - Volume factor: 1.0 - tetragonal lattice: 5.1029 5.1029 4.3018 90.0000 90.0000 90.0000 + Composition: Ba1Ti1O3 + Group: P 4 m m (99) + 4.0080, 4.0080, 9.3650, 90.0000, 90.0000, 90.0000, tetragonal Wyckoff sites: - Ba @ [0.5000 0.5000 0.3612], Wyckoff letter: 1b, Site symmetry: 4 m m - Ti @ [0.5000 0.5000 0.8701], Wyckoff letter: 1b, Site symmetry: 4 m m - O @ [0.5000 0.0000 0.0823], Wyckoff letter: 2c, Site symmetry: 2 mm . - O @ [0.5000 0.5000 0.8177], Wyckoff letter: 1b, Site symmetry: 4 m m + Ba @ [ 0.5000 0.5000 0.7043], WP [1b] Site [4mm] + Ti @ [ 0.0000 0.0000 0.2199], WP [1a] Site [4mm] + O @ [ 0.5000 0.0000 0.3652], WP [2c] Site [2mm.] + O @ [ 0.0000 0.0000 0.6833], WP [1a] Site [4mm] would create a random :math:`BaTiO_3` crystal. If the generation is successful, the value of ``my_crystal.valid`` will be set to ``True``; otherwise, it will be ``False``. +Keep in mind that the you can pass an integer value to `random_state` to ensure the reproducibility. +This feature would be useful for many different purposes. + +If you want to generate many random structures with a fixed random number generator, we recommend the following scripts by setting up a random number generator via `np.random.default_rng`: + +.. code-block:: Python + +from pyxtal import pyxtal +import numpy as np +rng = np.random.default_rng(0) + +xtals = [] +for i in range(10): + xtal = pyxtal() + xtal.from_random(3, 99, ['Ba','Ti','O'], [1,1,3], random_state=rng) + xtals.append(xtal) + +Similar setup can be applied to other modules as well. Random 3D molecular crystals ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ diff --git a/doc/modules.rst b/doc/modules.rst new file mode 100644 index 00000000..553aee61 --- /dev/null +++ b/doc/modules.rst @@ -0,0 +1,7 @@ +pyxtal +====== + +.. toctree:: + :maxdepth: 4 + + pyxtal diff --git a/doc/pyxtal.XRD.rst b/doc/pyxtal.XRD.rst index f2a82dff..3c190260 100644 --- a/doc/pyxtal.XRD.rst +++ b/doc/pyxtal.XRD.rst @@ -2,6 +2,6 @@ pyxtal.XRD module ================= .. automodule:: pyxtal.XRD - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.block_crystal.rst b/doc/pyxtal.block_crystal.rst index 86f5fbcd..e8e991b2 100644 --- a/doc/pyxtal.block_crystal.rst +++ b/doc/pyxtal.block_crystal.rst @@ -2,6 +2,6 @@ pyxtal.block\_crystal module ============================ .. automodule:: pyxtal.block_crystal - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.constants.rst b/doc/pyxtal.constants.rst new file mode 100644 index 00000000..33d2d221 --- /dev/null +++ b/doc/pyxtal.constants.rst @@ -0,0 +1,7 @@ +pyxtal.constants module +======================= + +.. automodule:: pyxtal.constants + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.crystal.rst b/doc/pyxtal.crystal.rst index 853a5443..bf15f24d 100644 --- a/doc/pyxtal.crystal.rst +++ b/doc/pyxtal.crystal.rst @@ -2,6 +2,6 @@ pyxtal.crystal module ===================== .. automodule:: pyxtal.crystal - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.database.cifs.rst b/doc/pyxtal.database.cifs.rst new file mode 100644 index 00000000..3ab97617 --- /dev/null +++ b/doc/pyxtal.database.cifs.rst @@ -0,0 +1,7 @@ +pyxtal.database.cifs package +============================ + +.. automodule:: pyxtal.database.cifs + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.database.collection.rst b/doc/pyxtal.database.collection.rst index f93f31ff..d0132a47 100644 --- a/doc/pyxtal.database.collection.rst +++ b/doc/pyxtal.database.collection.rst @@ -2,6 +2,6 @@ pyxtal.database.collection module ================================= .. automodule:: pyxtal.database.collection - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.database.element.rst b/doc/pyxtal.database.element.rst index b435e89b..a701f370 100644 --- a/doc/pyxtal.database.element.rst +++ b/doc/pyxtal.database.element.rst @@ -2,6 +2,6 @@ pyxtal.database.element module ============================== .. automodule:: pyxtal.database.element - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.database.rst b/doc/pyxtal.database.rst index 63b72bd7..0c5f38fc 100644 --- a/doc/pyxtal.database.rst +++ b/doc/pyxtal.database.rst @@ -2,14 +2,23 @@ pyxtal.database package ======================= .. automodule:: pyxtal.database - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: + +Subpackages +----------- + +.. toctree:: + :maxdepth: 4 + + pyxtal.database.cifs Submodules ---------- .. toctree:: + :maxdepth: 4 pyxtal.database.collection pyxtal.database.element diff --git a/doc/pyxtal.db.rst b/doc/pyxtal.db.rst new file mode 100644 index 00000000..f1950fb4 --- /dev/null +++ b/doc/pyxtal.db.rst @@ -0,0 +1,7 @@ +pyxtal.db module +================ + +.. automodule:: pyxtal.db + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.descriptor.rst b/doc/pyxtal.descriptor.rst index 4ad34b93..9917ec8c 100644 --- a/doc/pyxtal.descriptor.rst +++ b/doc/pyxtal.descriptor.rst @@ -2,6 +2,6 @@ pyxtal.descriptor module ======================== .. automodule:: pyxtal.descriptor - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.elasticity.rst b/doc/pyxtal.elasticity.rst new file mode 100644 index 00000000..9a23c4b3 --- /dev/null +++ b/doc/pyxtal.elasticity.rst @@ -0,0 +1,7 @@ +pyxtal.elasticity module +======================== + +.. automodule:: pyxtal.elasticity + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.LJ.rst b/doc/pyxtal.interface.LJ.rst new file mode 100644 index 00000000..352c418f --- /dev/null +++ b/doc/pyxtal.interface.LJ.rst @@ -0,0 +1,7 @@ +pyxtal.interface.LJ module +========================== + +.. automodule:: pyxtal.interface.LJ + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.ani.rst b/doc/pyxtal.interface.ani.rst new file mode 100644 index 00000000..1dbe3512 --- /dev/null +++ b/doc/pyxtal.interface.ani.rst @@ -0,0 +1,7 @@ +pyxtal.interface.ani module +=========================== + +.. automodule:: pyxtal.interface.ani + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.charmm.rst b/doc/pyxtal.interface.charmm.rst new file mode 100644 index 00000000..48e3f63e --- /dev/null +++ b/doc/pyxtal.interface.charmm.rst @@ -0,0 +1,7 @@ +pyxtal.interface.charmm module +============================== + +.. automodule:: pyxtal.interface.charmm + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.dftb.rst b/doc/pyxtal.interface.dftb.rst new file mode 100644 index 00000000..a0cacee5 --- /dev/null +++ b/doc/pyxtal.interface.dftb.rst @@ -0,0 +1,7 @@ +pyxtal.interface.dftb module +============================ + +.. automodule:: pyxtal.interface.dftb + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.gulp.rst b/doc/pyxtal.interface.gulp.rst index 6132d3c5..08b091f7 100644 --- a/doc/pyxtal.interface.gulp.rst +++ b/doc/pyxtal.interface.gulp.rst @@ -2,6 +2,6 @@ pyxtal.interface.gulp module ============================ .. automodule:: pyxtal.interface.gulp - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.lammpslib.rst b/doc/pyxtal.interface.lammpslib.rst index af96e1dc..b7b380e8 100644 --- a/doc/pyxtal.interface.lammpslib.rst +++ b/doc/pyxtal.interface.lammpslib.rst @@ -2,6 +2,6 @@ pyxtal.interface.lammpslib module ================================= .. automodule:: pyxtal.interface.lammpslib - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.rst b/doc/pyxtal.interface.rst index c5dc84f7..c2c58377 100644 --- a/doc/pyxtal.interface.rst +++ b/doc/pyxtal.interface.rst @@ -2,14 +2,21 @@ pyxtal.interface package ======================== .. automodule:: pyxtal.interface - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: Submodules ---------- .. toctree:: + :maxdepth: 4 - pyxtal.interface.vasp + pyxtal.interface.LJ + pyxtal.interface.ani + pyxtal.interface.charmm + pyxtal.interface.dftb pyxtal.interface.gulp + pyxtal.interface.lammpslib + pyxtal.interface.vasp + pyxtal.interface.vasprun diff --git a/doc/pyxtal.interface.vasp.rst b/doc/pyxtal.interface.vasp.rst index db43de17..8c16072a 100644 --- a/doc/pyxtal.interface.vasp.rst +++ b/doc/pyxtal.interface.vasp.rst @@ -2,6 +2,6 @@ pyxtal.interface.vasp module ============================ .. automodule:: pyxtal.interface.vasp - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.interface.vasprun.rst b/doc/pyxtal.interface.vasprun.rst new file mode 100644 index 00000000..50f7eff7 --- /dev/null +++ b/doc/pyxtal.interface.vasprun.rst @@ -0,0 +1,7 @@ +pyxtal.interface.vasprun module +=============================== + +.. automodule:: pyxtal.interface.vasprun + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.io.rst b/doc/pyxtal.io.rst index af3b345d..3a741ae8 100644 --- a/doc/pyxtal.io.rst +++ b/doc/pyxtal.io.rst @@ -2,6 +2,6 @@ pyxtal.io module ================ .. automodule:: pyxtal.io - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.lattice.rst b/doc/pyxtal.lattice.rst index 01334e89..71904947 100644 --- a/doc/pyxtal.lattice.rst +++ b/doc/pyxtal.lattice.rst @@ -1,7 +1,7 @@ pyxtal.lattice module -====================== +===================== .. automodule:: pyxtal.lattice - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.molecular_crystal.rst b/doc/pyxtal.molecular_crystal.rst index 378a61d4..9547db01 100644 --- a/doc/pyxtal.molecular_crystal.rst +++ b/doc/pyxtal.molecular_crystal.rst @@ -2,6 +2,6 @@ pyxtal.molecular\_crystal module ================================ .. automodule:: pyxtal.molecular_crystal - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.molecule.rst b/doc/pyxtal.molecule.rst index b2e49d44..1dbf4a90 100644 --- a/doc/pyxtal.molecule.rst +++ b/doc/pyxtal.molecule.rst @@ -2,6 +2,6 @@ pyxtal.molecule module ====================== .. automodule:: pyxtal.molecule - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.msg.rst b/doc/pyxtal.msg.rst new file mode 100644 index 00000000..41d34fa9 --- /dev/null +++ b/doc/pyxtal.msg.rst @@ -0,0 +1,7 @@ +pyxtal.msg module +================= + +.. automodule:: pyxtal.msg + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.operations.rst b/doc/pyxtal.operations.rst index 511df310..bf733b52 100644 --- a/doc/pyxtal.operations.rst +++ b/doc/pyxtal.operations.rst @@ -2,6 +2,6 @@ pyxtal.operations module ======================== .. automodule:: pyxtal.operations - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.DFS.rst b/doc/pyxtal.optimize.DFS.rst new file mode 100644 index 00000000..8713fbd3 --- /dev/null +++ b/doc/pyxtal.optimize.DFS.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.DFS module +========================== + +.. automodule:: pyxtal.optimize.DFS + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.QRS.rst b/doc/pyxtal.optimize.QRS.rst new file mode 100644 index 00000000..e25b07a7 --- /dev/null +++ b/doc/pyxtal.optimize.QRS.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.QRS module +========================== + +.. automodule:: pyxtal.optimize.QRS + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.WFS.rst b/doc/pyxtal.optimize.WFS.rst new file mode 100644 index 00000000..66b0b295 --- /dev/null +++ b/doc/pyxtal.optimize.WFS.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.WFS module +========================== + +.. automodule:: pyxtal.optimize.WFS + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.base.rst b/doc/pyxtal.optimize.base.rst new file mode 100644 index 00000000..47cc53cd --- /dev/null +++ b/doc/pyxtal.optimize.base.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.base module +=========================== + +.. automodule:: pyxtal.optimize.base + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.basin_hopping.rst b/doc/pyxtal.optimize.basin_hopping.rst new file mode 100644 index 00000000..1210a596 --- /dev/null +++ b/doc/pyxtal.optimize.basin_hopping.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.basin\_hopping module +===================================== + +.. automodule:: pyxtal.optimize.basin_hopping + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.benchmark.rst b/doc/pyxtal.optimize.benchmark.rst new file mode 100644 index 00000000..11568552 --- /dev/null +++ b/doc/pyxtal.optimize.benchmark.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.benchmark module +================================ + +.. automodule:: pyxtal.optimize.benchmark + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.common.rst b/doc/pyxtal.optimize.common.rst new file mode 100644 index 00000000..2c5ed083 --- /dev/null +++ b/doc/pyxtal.optimize.common.rst @@ -0,0 +1,7 @@ +pyxtal.optimize.common module +============================= + +.. automodule:: pyxtal.optimize.common + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.optimize.rst b/doc/pyxtal.optimize.rst new file mode 100644 index 00000000..01c91acd --- /dev/null +++ b/doc/pyxtal.optimize.rst @@ -0,0 +1,21 @@ +pyxtal.optimize package +======================= + +.. automodule:: pyxtal.optimize + :members: + :undoc-members: + :show-inheritance: + +Submodules +---------- + +.. toctree:: + :maxdepth: 4 + + pyxtal.optimize.DFS + pyxtal.optimize.QRS + pyxtal.optimize.WFS + pyxtal.optimize.base + pyxtal.optimize.basin_hopping + pyxtal.optimize.benchmark + pyxtal.optimize.common diff --git a/doc/pyxtal.plane.rst b/doc/pyxtal.plane.rst new file mode 100644 index 00000000..86fb0bbd --- /dev/null +++ b/doc/pyxtal.plane.rst @@ -0,0 +1,7 @@ +pyxtal.plane module +=================== + +.. automodule:: pyxtal.plane + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.potentials.LJ_cluster.rst b/doc/pyxtal.potentials.LJ_cluster.rst new file mode 100644 index 00000000..2458d7de --- /dev/null +++ b/doc/pyxtal.potentials.LJ_cluster.rst @@ -0,0 +1,7 @@ +pyxtal.potentials.LJ\_cluster module +==================================== + +.. automodule:: pyxtal.potentials.LJ_cluster + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.potentials.rst b/doc/pyxtal.potentials.rst new file mode 100644 index 00000000..b46cc60c --- /dev/null +++ b/doc/pyxtal.potentials.rst @@ -0,0 +1,15 @@ +pyxtal.potentials package +========================= + +.. automodule:: pyxtal.potentials + :members: + :undoc-members: + :show-inheritance: + +Submodules +---------- + +.. toctree:: + :maxdepth: 4 + + pyxtal.potentials.LJ_cluster diff --git a/doc/pyxtal.representation.rst b/doc/pyxtal.representation.rst index d828169d..fbb8a7b7 100644 --- a/doc/pyxtal.representation.rst +++ b/doc/pyxtal.representation.rst @@ -2,6 +2,6 @@ pyxtal.representation module ============================ .. automodule:: pyxtal.representation - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.rst b/doc/pyxtal.rst index 077e2d9c..bd37a3b3 100644 --- a/doc/pyxtal.rst +++ b/doc/pyxtal.rst @@ -2,37 +2,47 @@ pyxtal package ============== .. automodule:: pyxtal - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: Subpackages -=========== +----------- .. toctree:: + :maxdepth: 4 - pyxtal.database - pyxtal.interface + pyxtal.database + pyxtal.interface + pyxtal.optimize + pyxtal.potentials Submodules -========== +---------- .. toctree:: + :maxdepth: 4 + pyxtal.XRD pyxtal.block_crystal + pyxtal.constants pyxtal.crystal - pyxtal.descriptor pyxtal.db + pyxtal.descriptor + pyxtal.elasticity pyxtal.io pyxtal.lattice pyxtal.molecular_crystal pyxtal.molecule + pyxtal.msg pyxtal.operations + pyxtal.plane pyxtal.representation pyxtal.supergroup pyxtal.symmetry pyxtal.tolerance + pyxtal.util + pyxtal.version pyxtal.viz pyxtal.wyckoff_site pyxtal.wyckoff_split - pyxtal.XRD diff --git a/doc/pyxtal.supergroup.rst b/doc/pyxtal.supergroup.rst index dacbc757..9868132c 100644 --- a/doc/pyxtal.supergroup.rst +++ b/doc/pyxtal.supergroup.rst @@ -1,7 +1,7 @@ pyxtal.supergroup module -========================== +======================== .. automodule:: pyxtal.supergroup - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.symmetry.rst b/doc/pyxtal.symmetry.rst index b35f3e90..4b5f5efe 100644 --- a/doc/pyxtal.symmetry.rst +++ b/doc/pyxtal.symmetry.rst @@ -2,6 +2,6 @@ pyxtal.symmetry module ====================== .. automodule:: pyxtal.symmetry - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.tolerance.rst b/doc/pyxtal.tolerance.rst index 716b24fb..460f6020 100644 --- a/doc/pyxtal.tolerance.rst +++ b/doc/pyxtal.tolerance.rst @@ -2,6 +2,6 @@ pyxtal.tolerance module ======================= .. automodule:: pyxtal.tolerance - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.util.rst b/doc/pyxtal.util.rst new file mode 100644 index 00000000..b9558c35 --- /dev/null +++ b/doc/pyxtal.util.rst @@ -0,0 +1,7 @@ +pyxtal.util module +================== + +.. automodule:: pyxtal.util + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.version.rst b/doc/pyxtal.version.rst new file mode 100644 index 00000000..ee5fe1ce --- /dev/null +++ b/doc/pyxtal.version.rst @@ -0,0 +1,7 @@ +pyxtal.version module +===================== + +.. automodule:: pyxtal.version + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.viz.rst b/doc/pyxtal.viz.rst index 8f8e7be9..08310968 100644 --- a/doc/pyxtal.viz.rst +++ b/doc/pyxtal.viz.rst @@ -2,6 +2,6 @@ pyxtal.viz module ================= .. automodule:: pyxtal.viz - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.wyckoff_site.rst b/doc/pyxtal.wyckoff_site.rst index c2409c7d..5c90d408 100644 --- a/doc/pyxtal.wyckoff_site.rst +++ b/doc/pyxtal.wyckoff_site.rst @@ -1,7 +1,7 @@ -pyxtal.wyckoff_site module -========================== +pyxtal.wyckoff\_site module +=========================== .. automodule:: pyxtal.wyckoff_site - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/pyxtal.wyckoff_split.rst b/doc/pyxtal.wyckoff_split.rst index fe6abe68..0b4b81b0 100644 --- a/doc/pyxtal.wyckoff_split.rst +++ b/doc/pyxtal.wyckoff_split.rst @@ -1,7 +1,7 @@ -pyxtal.wyckoff_split module -=========================== +pyxtal.wyckoff\_split module +============================ .. automodule:: pyxtal.wyckoff_split - :members: - :undoc-members: - :show-inheritance: + :members: + :undoc-members: + :show-inheritance: diff --git a/doc/requirements.txt b/doc/requirements.txt index d21e7dac..aaba6b7d 100644 --- a/doc/requirements.txt +++ b/doc/requirements.txt @@ -1,3 +1,4 @@ +pyxtal>=1.0.0 spglib>=1.10.4 pymatgen>=2023.2.28 pandas>=2.0.2 diff --git a/setup.py b/setup.py index e8e71ff2..10287450 100755 --- a/setup.py +++ b/setup.py @@ -11,7 +11,7 @@ setup( name="pyxtal", - version="1.0.0", + version="1.0.1", author="Scott Fredericks, Kevin Parrish, Qiang Zhu", author_email="alecfans@gmail.com", description="Python code for generation of crystal structures based on symmetry constraints.",