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bachiraoun authored Jan 29, 2020
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Expand Up @@ -13,13 +13,16 @@ FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/a

Next on the list
================
* Super-computing
* software as a service

News
====
* fullrmc engine is now a repository instead of a single file
* fullrmc supports frames.
* Dynamically removing atoms upon fitting to creating materials defects
* Not open sourced yet but fullrmc is now softgrid enabled. You will be able to
simulate mesoscopic atomic systems and get important information such as nanoparticle
size distribution and more

Ask your questions
==================
Expand All @@ -28,38 +31,45 @@ https://groups.google.com/forum/#!forum/fullrmc
Installation
============
##### fullrmc requires:
* Python (>= 2.7 and < 3),
* Python (>= 2.7 and < 3) Starting from fullrmc 4.x.y python 3 is supported
* NumPy (lowest version tested is 1.7.1)
* cython (lowest version tested is 0.21.1)
* matplotlib (lowest version tested is 1.4)
* pdbparser (lowest version tested is 0.1.2 - 0.1.3 is used starting from fullrmc 0.3.0 -
0.1.4 is used starting from fullrmc 1.0.0 - 0.1.5 is used starting from fullrmc 1.0.1)
* pysimplelog (lowest version tested is 0.1.7 - 0.1.4 is used starting from fullrmc 1.2.0 )
0.1.4 is used starting from fullrmc 1.0.0 - 0.1.5 is used starting from fullrmc 1.0.1 -
0.1.7 is used starting from fullrmc 4.0.0 - 0.1.8 is used starting from fullrmc
4.0.2)
* pysimplelog (lowest version tested is 0.1.7 - 0.1.4 is used starting from fullrmc 1.2.0 - 2.0.0 is used starting from fullrmc 4.0.0)
* pyrep (lowest version tested is 1.0.2 is used starting from fullrmc 2.0.0 - 1.0.3 is
used starting from fullrmc 3.0.0 - 1.0.4 is used starting rom fullrmc 3.1.0)
used starting from fullrmc 3.0.0 - 1.0.4 is used starting from fullrmc 3.1.0 - 3.1.0
is used starting from fullrmc 4.0.1 - 3.2.0 is used starting from fullrmc
4.0.2)
* pylocker (3.0.0 is used starting from fullrmc 4.0.2)

##### Installation using pip:
numpy and cython must be installed and updated manually.

```bash
pip install -U "numpy>=1.7.1"
pip install -U "cython>=0.21.1"
pip install -U "numpy>=1.17.4"
pip install -U "cython>=0.29.14"
pip install fullrmc
```


##### Installation by cloning github repository
Ensure all fullrmc required packages are installed and up to data by executing the
following python script:
```python
# check whether all packages are already installed
from __future__ import print_function
from pkg_resources import parse_version as PV
for name, ver in [('numpy' ,'1.7.1') ,
('cython' ,'0.21.1'),
('pyrep' ,'1.0.4') ,
('pdbparser' ,'0.1.5') ,
('pysimplelog','0.2.1') ,
('matplotlib' ,'1.4' )]:
for name, ver in [('numpy' ,'1.17.4') ,
('cython' ,'0.29.14'),
('pyrep' ,'3.2.0') ,
('pdbparser' ,'0.1.8') ,
('pysimplelog','2.0.0') ,
('pylocker' ,'3.0.0') ,
('matplotlib' ,'3.1.2' )]:
try:
lib = __import__(name)
except:
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