<commit_before>qmspeedtest
===========

Quantum Chemistry speed test. Note that it must only use a single CPU.

Baoilleach's results
--------------------

**Machine:** Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz running 64-bit Centos 6.3

**Fancy compiler or maths libraries used when compiling:** None (system gcc, blas, lapack)

### HF
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>810</td>
<td>90</td><td>9</td>
<td>-644.67570139</td>
<td>-0.353712</td>
<td>0.074269</td>
</tr>
</table>

### B3LYP
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>933</td>
<td>58</td><td>16.1</td>
<td>-648.49566820</td>
<td>-0.260899</td>
<td>-0.064457</td>
</tr>
</table>

<NAME>'s results
----------------------

**Machine:** Lenovo T400 (Intel(R) Core(TM)2 Duo CPU     P8400  @ 2.26GHz)

**Fancy compiler or maths libraries used when compiling:** Debian 7 packages

### HF
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>3394</td>
<td>90</td><td>37.7</td>
<td>-644.67570139</td>
<td>-0.353712</td>
<td>0.074269</td>
</tr>
<tr>
<td>MPQC</td><td>64</td>
<td>28</td><td>2.3</td>
<td>-644.67570622</td>
<td>-0.353644</td>
<td>0.074333</td>
</tr>
<tr>
<td>PSI4</td><td>115</td>
<td>16</td><td>7.2</td>
<td>-644.67570580</td>
<td>-0.353619</td>
<td>0.074353</td>
</tr>
<tr>
<td>NWChem</td><td>22</td>
<td>21</td><td>1.0</td>
<td>-644.67570680</td>
<td>-0.353608</td>
<td>0.074350</td>
</tr>
</table>

### B3LYP
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>Erkale</td><td>9065</td>
<td>58</td><td>156.3</td>
<td>-648.495668200</td>
<td>-0.260899</td>
<td>-0.064457</td>
</tr>
<tr>
<td>MPQC</td><td>387</td>
<td>25</td><td>15.4</td>
<td>-648.495700269</td>
<td>-0.260571</td>
<td>-0.064391</td>
</tr>
<tr>
<td>PSI4</td><td>190</td>
<td>16</td><td>11.9</td>
<td>-648.495697810</td>
<td>-0.260556</td>
<td>-0.064363</td>
</tr>
<tr>
<td>NWChem</td><td>56</td>
<td>26</td><td>2.1</td>
<td>-648.495694155</td>
<td>-0.260569</td>
<td>-0.064392</td><commit_msg>Fix capitalization of erkale in summary<commit_after>qmspeedtest
===========

Quantum Chemistry speed test. Note that it must only use a single CPU.

Baoilleach's results
--------------------

**Machine:** Intel(R) Core(TM) i7-2600 CPU @ 3.40GHz running 64-bit Centos 6.3

**Fancy compiler or maths libraries used when compiling:** None (system gcc, blas, lapack)

### HF
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>810</td>
<td>90</td><td>9</td>
<td>-644.67570139</td>
<td>-0.353712</td>
<td>0.074269</td>
</tr>
</table>

### B3LYP
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>933</td>
<td>58</td><td>16.1</td>
<td>-648.49566820</td>
<td>-0.260899</td>
<td>-0.064457</td>
</tr>
</table>

<NAME>'s results
----------------------

**Machine:** Lenovo T400 (Intel(R) Core(TM)2 Duo CPU     P8400  @ 2.26GHz)

**Fancy compiler or maths libraries used when compiling:** Debian 7 packages

### HF
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>3394</td>
<td>90</td><td>37.7</td>
<td>-644.67570139</td>
<td>-0.353712</td>
<td>0.074269</td>
</tr>
<tr>
<td>MPQC</td><td>64</td>
<td>28</td><td>2.3</td>
<td>-644.67570622</td>
<td>-0.353644</td>
<td>0.074333</td>
</tr>
<tr>
<td>PSI4</td><td>115</td>
<td>16</td><td>7.2</td>
<td>-644.67570580</td>
<td>-0.353619</td>
<td>0.074353</td>
</tr>
<tr>
<td>NWChem</td><td>22</td>
<td>21</td><td>1.0</td>
<td>-644.67570680</td>
<td>-0.353608</td>
<td>0.074350</td>
</tr>
</table>

### B3LYP
<table>
<tr>
<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
<th>Total E</th><th>HOMO</th><th>LUMO</th>
</tr>
<tr>
<td>erkale</td><td>9065</td>
<td>58</td><td>156.3</td>
<td>-648.495668200</td>
<td>-0.260899</td>
<td>-0.064457</td>
</tr>
<tr>
<td>MPQC</td><td>387</td>
<td>25</td><td>15.4</td>
<td>-648.495700269</td>
<td>-0.260571</td>
<td>-0.064391</td>
</tr>
<tr>
<td>PSI4</td><td>190</td>
<td>16</td><td>11.9</td>
<td>-648.495697810</td>
<td>-0.260556</td>
<td>-0.064363</td>
</tr>
<tr>
<td>NWChem</td><td>56</td>
<td>26</td><td>2.1</td>
<td>-648.495694155</td>
<td>-0.260569</td>
<td>-0.064392</td>
{'fraction_non_alphanumeric': 0.3216398985629755, 'fraction_numerical': 0.15046491969568893, 'mean_word_length': 4.54215456674473, 'pattern_counts': {'":': 0, '<': 465, '<?xml version=': 0, '>': 465, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '37322', 'n_tokens_mistral': 2879, 'n_tokens_neox': 2436, 'n_words': 350}